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ENAMINE-ZINC05419745

MMsINC code: MMs01610908

Type: Neutral
Formula: C20H20N2O
SMILES:   O=C(N(Cc1ccc(cc1)CC)C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C20H20N2O/c1-3-15-8-10-16(11-9-15)14-22(2)20(23)19-13-12-17-6-4-5-7-18(17)21-19/h4-13H,3,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.393 g/mol  logS: -4.92352  SlogP: 4.33577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800464  Sterimol/B1: 3.0157  Sterimol/B2: 4.1734  Sterimol/B3: 4.33717
  Sterimol/B4: 5.28786  Sterimol/L: 18.0732 
 
 Surface and Volume Properties
  Accessible surface: 563.319  Positive charged surface: 359.035  Negative charged surface: 199.572  Volume: 314.125
  Hydrophobic surface: 494.821  Hydrophilic surface: 68.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.