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ENAMINE-ZINC06886482

MMsINC code: MMs01711213

Type: Neutral
Formula: C21H24N2O2
SMILES:   O(CCCC(=O)NCCc1c2c([nH]c1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C21H24N2O2/c1-16-8-10-18(11-9-16)25-14-4-7-21(24)22-13-12-17-15-23-20-6-3-2-5-19(17)20/h2-3,5-6,8-11,15,23H,4,7,12-14H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.28471  SlogP: 3.99419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027332  Sterimol/B1: 2.85881  Sterimol/B2: 4.46254  Sterimol/B3: 4.59259
  Sterimol/B4: 4.63595  Sterimol/L: 22.5008 
 
 Surface and Volume Properties
  Accessible surface: 674.983  Positive charged surface: 436.1  Negative charged surface: 234.586  Volume: 346.875
  Hydrophobic surface: 569.646  Hydrophilic surface: 105.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.