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ASINEX-ZINC04559844

 MMsINC code: MMs00352356
Type: Neutral
Formula: C23H29N3O
SMILES:   O=C(N(Cc1ccccc1)CCN(C)C)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H29N3O/c1-25(2)15-16-26(18-19-9-4-3-5-10-19)23(27)14-8-11-20-17-24-22-13-7-6-12-21(20)22/h3-7,9-10,12-13,17,24H,8,11,14-16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -3.52587  SlogP: 4.34737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841323  Sterimol/B1: 2.13611  Sterimol/B2: 3.90128  Sterimol/B3: 3.95721
  Sterimol/B4: 11.3691  Sterimol/L: 16.1095 
 
 Surface and Volume Properties
  Accessible surface: 679.065  Positive charged surface: 476.734  Negative charged surface: 197.92  Volume: 387
  Hydrophobic surface: 605.151  Hydrophilic surface: 73.914
 
 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


MMs00352357
ASINEX-ZINC04559844