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CHEMDIV-ZINC04924432

 MMsINC code: MMs00968584
Type: Neutral
Formula: C25H21ClN2O
SMILES:   Clc1cc2nc3c(CCCC3)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1
InChI:   InChI=1/C25H21ClN2O/c26-17-10-15-22-24(16-17)28-23-9-5-4-8-21(23)25(22)27-18-11-13-20(14-12-18)29-19-6-2-1-3-7-19/h1-3,6-7,10-16H,4-5,8-9H2,(H,27,28)

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Potential Energy
Epot(MMFF94)=110.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.909 g/mol  logS: -7.19955  SlogP: 7.30284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929141  Sterimol/B1: 3.03654  Sterimol/B2: 4.98539  Sterimol/B3: 5.03918
  Sterimol/B4: 7.69754  Sterimol/L: 17.2141 
 
 Surface and Volume Properties
  Accessible surface: 664.782  Positive charged surface: 374.108  Negative charged surface: 287.528  Volume: 386.75
  Hydrophobic surface: 633.768  Hydrophilic surface: 31.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.