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CHEMBRIDGE-ZINC04759519

 MMsINC code: MMs00786163
Type: Neutral
Formula: C24H26N2O3
SMILES:   O(CC(=O)c1c2c(n(c1)CC(=O)NC1CCCCC1)cccc2)c1ccccc1
InChI:   InChI=1/C24H26N2O3/c27-23(17-29-19-11-5-2-6-12-19)21-15-26(22-14-8-7-13-20(21)22)16-24(28)25-18-9-3-1-4-10-18/h2,5-8,11-15,18H,1,3-4,9-10,16-17H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -5.36213  SlogP: 4.6183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448903  Sterimol/B1: 2.38097  Sterimol/B2: 3.71499  Sterimol/B3: 3.93078
  Sterimol/B4: 10.8068  Sterimol/L: 19.5341 
 
 Surface and Volume Properties
  Accessible surface: 703.913  Positive charged surface: 444.141  Negative charged surface: 253.942  Volume: 389
  Hydrophobic surface: 619.517  Hydrophilic surface: 84.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.