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IBS-ZINC06719917

MMsINC code: MMs01967102

Type: Neutral
Formula: C21H18N2O2
SMILES:   O=C1N(CC)C(=O)N(c2c1cccc2)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H18N2O2/c1-2-22-20(24)18-12-5-6-13-19(18)23(21(22)25)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.387 g/mol  logS: -5.69891  SlogP: 4.7085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157867  Sterimol/B1: 2.35824  Sterimol/B2: 3.53895  Sterimol/B3: 5.53462
  Sterimol/B4: 8.88884  Sterimol/L: 14.7699 
 
 Surface and Volume Properties
  Accessible surface: 557.966  Positive charged surface: 316.46  Negative charged surface: 232.679  Volume: 323.75
  Hydrophobic surface: 479.543  Hydrophilic surface: 78.423
 
 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.