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IFLAB-ZINC04062528

MMsINC code: MMs02011276

Type: Neutral
Formula: C19H18N2O2
SMILES:   O=C(C(=O)NCc1ccccc1)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C19H18N2O2/c1-13-17(15-10-6-7-11-16(15)21(13)2)18(22)19(23)20-12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -4.12756  SlogP: 3.61142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030627  Sterimol/B1: 2.09574  Sterimol/B2: 3.31468  Sterimol/B3: 3.6191
  Sterimol/B4: 8.5306  Sterimol/L: 16.7896 
 
 Surface and Volume Properties
  Accessible surface: 586.02  Positive charged surface: 337.976  Negative charged surface: 243.891  Volume: 305.75
  Hydrophobic surface: 505.117  Hydrophilic surface: 80.903
 
 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.