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PUBCHEM-ZINC04692908

 MMsINC code: MMs03158030
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.892 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: 0.153428  Sterimol/B1: 2.5109  Sterimol/B2: 5.33552  Sterimol/B3: 6.31414
  Sterimol/B4: 6.68509  Sterimol/L: 16.863 
 
 Surface and Volume Properties
  Accessible surface: 650.805  Positive charged surface: 434.575  Negative charged surface: 216.229  Volume: 408.5
  Hydrophobic surface: 559.189  Hydrophilic surface: 91.616
 
 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


MMs03158033
PUBCHEM-ZINC04692908


MMs03158031
PUBCHEM-ZINC04692908


MMs03158032
PUBCHEM-ZINC04692908