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CHEMBRIDGE-ZINC03902387

 MMsINC code: MMs00757191
Type: Neutral
Formula: C18H18N2O3
SMILES:   O=C1N(C(=O)C2C1C1CCC2C=C1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H18N2O3/c1-10(21)19-13-6-8-14(9-7-13)20-17(22)15-11-2-3-12(5-4-11)16(15)18(20)23/h2-3,6-9,11-12,15-16H,4-5H2,1H3,(H,19,21)/t11-,12+,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -3.08644  SlogP: 2.3466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435667  Sterimol/B1: 3.25511  Sterimol/B2: 3.55423  Sterimol/B3: 4.0341
  Sterimol/B4: 4.52869  Sterimol/L: 16.6813 
 
 Surface and Volume Properties
  Accessible surface: 524.899  Positive charged surface: 329.438  Negative charged surface: 195.461  Volume: 289
  Hydrophobic surface: 387.242  Hydrophilic surface: 137.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.