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ASINEX-ZINC00273049

 MMsINC code: MMs00105070
Type: Neutral
Formula: C21H21N3O
SMILES:   O=C(N1CCN(CC1)Cc1c2c(ccc1)cccc2)c1cccnc1
InChI:   InChI=1/C21H21N3O/c25-21(18-8-4-10-22-15-18)24-13-11-23(12-14-24)16-19-7-3-6-17-5-1-2-9-20(17)19/h1-10,15H,11-14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.419 g/mol  logS: -3.85939  SlogP: 3.4592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682855  Sterimol/B1: 2.70016  Sterimol/B2: 3.18206  Sterimol/B3: 4.35339
  Sterimol/B4: 7.18023  Sterimol/L: 16.7936 
 
 Surface and Volume Properties
  Accessible surface: 579.591  Positive charged surface: 386.547  Negative charged surface: 185.378  Volume: 331
  Hydrophobic surface: 522.266  Hydrophilic surface: 57.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00105071
ASINEX-ZINC00273049