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CHEMDIV-ZINC06749018

 MMsINC code: MMs01011482
Type: Neutral
Formula: C22H19N3O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1ccc(cc1)CC)n[nH]c2-c1ccc(cc1)C
InChI:   InChI=1/C22H19N3O2/c1-3-14-6-10-15(11-7-14)18-12-17(22(26)27)19-20(24-25-21(19)23-18)16-8-4-13(2)5-9-16/h4-12H,3H2,1-2H3,(H,26,27)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -7.86934  SlogP: 4.86089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231683  Sterimol/B1: 2.11382  Sterimol/B2: 4.2061  Sterimol/B3: 4.36491
  Sterimol/B4: 5.46921  Sterimol/L: 20.0405 
 
 Surface and Volume Properties
  Accessible surface: 621.43  Positive charged surface: 365.418  Negative charged surface: 244.911  Volume: 348
  Hydrophobic surface: 436.246  Hydrophilic surface: 185.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01011483
CHEMDIV-ZINC06749018