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PUBCHEM-ZINC00007313

 MMsINC code: MMs02626295
Type: Neutral
Formula: C20H21N3O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H21N3O/c24-20(18-14-21-19-9-5-4-8-17(18)19)23-12-10-22(11-13-23)15-16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -3.52955  SlogP: 3.3923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929766  Sterimol/B1: 2.70549  Sterimol/B2: 3.82801  Sterimol/B3: 3.99052
  Sterimol/B4: 7.18761  Sterimol/L: 16.6249 
 
 Surface and Volume Properties
  Accessible surface: 579.247  Positive charged surface: 372.515  Negative charged surface: 201.794  Volume: 321.875
  Hydrophobic surface: 502.297  Hydrophilic surface: 76.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02626296
PUBCHEM-ZINC00007313