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NCID-ZINC01576539

 MMsINC code: MMs02235096
Type: Neutral
Formula: C20H17NO2
SMILES:   O=C1C2=C(N(CCCC)C(=O)c3c2cccc3)c2c1cccc2
InChI:   InChI=1/C20H17NO2/c1-2-3-12-21-18-14-9-5-6-10-15(14)19(22)17(18)13-8-4-7-11-16(13)20(21)23/h4-11H,2-3,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -5.39423  SlogP: 4.0071  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606279  Sterimol/B1: 2.09585  Sterimol/B2: 2.25676  Sterimol/B3: 4.26004
  Sterimol/B4: 8.8503  Sterimol/L: 14.1429 
 
 Surface and Volume Properties
  Accessible surface: 526.012  Positive charged surface: 308.657  Negative charged surface: 217.355  Volume: 297.625
  Hydrophobic surface: 433.501  Hydrophilic surface: 92.511
 
 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.