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PUBCHEM-ZINC04692910

 MMsINC code: MMs03158035
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1C2=C(N=C(C)C(C(OC)=O)C2c2c(n(nc2C)-c2ccccc2)C)CC(C1)(C)C
InChI:   InChI=1/C25H29N3O3/c1-14-21(24(30)31-6)23(22-18(26-14)12-25(4,5)13-19(22)29)20-15(2)27-28(16(20)3)17-10-8-7-9-11-17/h7-11,21,23H,12-13H2,1-6H3/t21-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=188.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.87933  SlogP: 4.47964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164943  Sterimol/B1: 2.48396  Sterimol/B2: 5.97745  Sterimol/B3: 6.42201
  Sterimol/B4: 6.91528  Sterimol/L: 16.0943 
 
 Surface and Volume Properties
  Accessible surface: 649.378  Positive charged surface: 433.699  Negative charged surface: 215.68  Volume: 407.125
  Hydrophobic surface: 557.447  Hydrophilic surface: 91.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03158036
PUBCHEM-ZINC04692910


MMs03158037
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MMs03158038
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MMs03158039
PUBCHEM-ZINC04692910


MMs03158040
PUBCHEM-ZINC04692910