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ENAMINE-ZINC06651107

 MMsINC code: MMs01691945
Type: Neutral
Formula: C20H21N3O
SMILES:   O(CCNCc1c2c(n(c1)CCC#N)cccc2)c1ccccc1
InChI:   InChI=1/C20H21N3O/c21-11-6-13-23-16-17(19-9-4-5-10-20(19)23)15-22-12-14-24-18-7-2-1-3-8-18/h1-5,7-10,16,22H,6,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -3.4133  SlogP: 4.25638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104611  Sterimol/B1: 2.65389  Sterimol/B2: 4.61193  Sterimol/B3: 5.8164
  Sterimol/B4: 6.7564  Sterimol/L: 18.1142 
 
 Surface and Volume Properties
  Accessible surface: 633.522  Positive charged surface: 400.032  Negative charged surface: 228.125  Volume: 330.875
  Hydrophobic surface: 520.115  Hydrophilic surface: 113.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01691946
ENAMINE-ZINC06651107