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IBS-ZINC00140087

 MMsINC code: MMs01730739
Type: Neutral
Formula: C23H22N2O
SMILES:   Oc1c2c(nc(C)c1CN(Cc1ccccc1)C)c1c(cc2)cccc1
InChI:   InChI=1/C23H22N2O/c1-16-21(15-25(2)14-17-8-4-3-5-9-17)23(26)20-13-12-18-10-6-7-11-19(18)22(20)24-16/h3-13H,14-15H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.442 g/mol  logS: -5.44209  SlogP: 5.56682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947016  Sterimol/B1: 2.28119  Sterimol/B2: 2.60658  Sterimol/B3: 5.75285
  Sterimol/B4: 7.07517  Sterimol/L: 17.48 
 
 Surface and Volume Properties
  Accessible surface: 593.79  Positive charged surface: 358.251  Negative charged surface: 219.887  Volume: 349.5
  Hydrophobic surface: 546.95  Hydrophilic surface: 46.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01730740
IBS-ZINC00140087