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PUBCHEM-ZINC02867774

 MMsINC code: MMs02947234
Type: Neutral
Formula: C27H25ClN2O3
SMILES:   Clc1cc2c(nc(-c3ccccc3)c(C)c2C(=O)NCCc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C27H25ClN2O3/c1-17-25(27(31)29-14-13-18-9-12-23(32-2)24(15-18)33-3)21-16-20(28)10-11-22(21)30-26(17)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.961 g/mol  logS: -7.33962  SlogP: 5.85329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216668  Sterimol/B1: 3.08748  Sterimol/B2: 3.83135  Sterimol/B3: 4.57064
  Sterimol/B4: 9.60741  Sterimol/L: 20.9883 
 
 Surface and Volume Properties
  Accessible surface: 772.847  Positive charged surface: 463.937  Negative charged surface: 302.441  Volume: 439.75
  Hydrophobic surface: 703.498  Hydrophilic surface: 69.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.