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ASINEX-ZINC01900948

MMsINC code: MMs00259644

Type: Neutral
Formula: C15H18N2O3
SMILES:   OC=1c2c(NC(=O)C=1CC(=O)NCCCC)cccc2
InChI:   InChI=1/C15H18N2O3/c1-2-3-8-16-13(18)9-11-14(19)10-6-4-5-7-12(10)17-15(11)20/h4-7H,2-3,8-9H2,1H3,(H,16,18)(H2,17,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.99755  SlogP: 2.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474003  Sterimol/B1: 2.70557  Sterimol/B2: 3.77853  Sterimol/B3: 3.95637
  Sterimol/B4: 4.73906  Sterimol/L: 17.8425 
 
 Surface and Volume Properties
  Accessible surface: 525.735  Positive charged surface: 354.804  Negative charged surface: 170.93  Volume: 265.25
  Hydrophobic surface: 367.248  Hydrophilic surface: 158.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.