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ENAMINE-ZINC03885050

 MMsINC code: MMs01526950
Type: Ionized
Formula: C25H24NO2-
SMILES:   O=C([O-])c1c2c(nc3c1cccc3)/C(/CCC2)=C/c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H25NO2/c1-25(2,3)18-13-11-16(12-14-18)15-17-7-6-9-20-22(24(27)28)19-8-4-5-10-21(19)26-23(17)20/h4-5,8,10-15H,6-7,9H2,1-3H3,(H,27,28)/p-1/b17-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.472 g/mol  logS: -7.21365  SlogP: 4.77267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456106  Sterimol/B1: 3.05058  Sterimol/B2: 4.12859  Sterimol/B3: 4.24938
  Sterimol/B4: 6.85185  Sterimol/L: 18.3143 
 
 Surface and Volume Properties
  Accessible surface: 645.819  Positive charged surface: 387.709  Negative charged surface: 253.251  Volume: 378.125
  Hydrophobic surface: 509.88  Hydrophilic surface: 135.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01526949
ENAMINE-ZINC03885050