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CHEMBRIDGE-ZINC00117125

MMsINC code: MMs00589132

Type: Neutral
Formula: C20H20N2O
SMILES:   O=C(NCC(C)C)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C20H20N2O/c1-14(2)13-21-20(23)17-12-19(15-8-4-3-5-9-15)22-18-11-7-6-10-16(17)18/h3-12,14H,13H2,1-2H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.393 g/mol  logS: -5.24548  SlogP: 4.2876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027058  Sterimol/B1: 2.45853  Sterimol/B2: 3.84616  Sterimol/B3: 6.08796
  Sterimol/B4: 7.73273  Sterimol/L: 14.9179 
 
 Surface and Volume Properties
  Accessible surface: 570.729  Positive charged surface: 336.132  Negative charged surface: 224.669  Volume: 314.625
  Hydrophobic surface: 482.023  Hydrophilic surface: 88.706
 
 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: no related molecules available.