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ENAMINE-ZINC03600731

 MMsINC code: MMs01521076
Type: Neutral
Formula: C20H19N3O3
SMILES:   O=C1N(CC(=O)Nc2ccccc2)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C20H19N3O3/c24-17(21-15-9-2-1-3-10-15)13-23-18(25)20(22-19(23)26)12-6-8-14-7-4-5-11-16(14)20/h1-5,7,9-11H,6,8,12-13H2,(H,21,24)(H,22,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.69968  SlogP: 2.72017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527255  Sterimol/B1: 3.01223  Sterimol/B2: 3.94657  Sterimol/B3: 4.90308
  Sterimol/B4: 5.99821  Sterimol/L: 17.3934 
 
 Surface and Volume Properties
  Accessible surface: 583.162  Positive charged surface: 345.333  Negative charged surface: 237.829  Volume: 326.25
  Hydrophobic surface: 462.289  Hydrophilic surface: 120.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.