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CHEMBRIDGE-ZINC02996053

 MMsINC code: MMs00748392
Type: Neutral
Formula: C25H32N2O2
SMILES:   O=C(N1c2c(cccc2)C(N(C(=O)CCCCCC)c2ccccc2)CC1C)C
InChI:   InChI=1/C25H32N2O2/c1-4-5-6-10-17-25(29)27(21-13-8-7-9-14-21)24-18-19(2)26(20(3)28)23-16-12-11-15-22(23)24/h7-9,11-16,19,24H,4-6,10,17-18H2,1-3H3/t19-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -6.30017  SlogP: 5.9719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124453  Sterimol/B1: 4.60378  Sterimol/B2: 4.95205  Sterimol/B3: 5.31847
  Sterimol/B4: 6.24221  Sterimol/L: 18.5404 
 
 Surface and Volume Properties
  Accessible surface: 672.894  Positive charged surface: 447.284  Negative charged surface: 225.61  Volume: 405.125
  Hydrophobic surface: 586.41  Hydrophilic surface: 86.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.