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PUBCHEM-ZINC04631400

 MMsINC code: MMs03143437
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1C2C(=NC(=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,1,12-13H2,2-6H3/t21-,22-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=123.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.60927  SlogP: 4.33554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150637  Sterimol/B1: 2.42351  Sterimol/B2: 6.03296  Sterimol/B3: 6.65733
  Sterimol/B4: 6.73531  Sterimol/L: 16.6774 
 
 Surface and Volume Properties
  Accessible surface: 675.638  Positive charged surface: 428.407  Negative charged surface: 247.232  Volume: 413.625
  Hydrophobic surface: 555.205  Hydrophilic surface: 120.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03143438
PUBCHEM-ZINC04631400