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ASINEX-ZINC02734896

 MMsINC code: MMs00277050
Type: Neutral
Formula: C20H23N3
SMILES:   [nH]1cc(c2c1cccc2)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C20H23N3/c1-2-6-17(7-3-1)15-22-10-12-23(13-11-22)16-18-14-21-20-9-5-4-8-19(18)20/h1-9,14,21H,10-13,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -3.36086  SlogP: 4.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110671  Sterimol/B1: 2.76226  Sterimol/B2: 3.95734  Sterimol/B3: 4.17031
  Sterimol/B4: 6.65936  Sterimol/L: 16.415 
 
 Surface and Volume Properties
  Accessible surface: 580.93  Positive charged surface: 391.67  Negative charged surface: 185.084  Volume: 322.125
  Hydrophobic surface: 525.306  Hydrophilic surface: 55.624
 
 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


MMs00277051
ASINEX-ZINC02734896