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CHEMDIV-ZINC04729230

 MMsINC code: MMs00944545
Type: Neutral
Formula: C24H23ClN2O2
SMILES:   Clc1cc(C2NC(N=C(C2)c2ccc(cc2)C)c2ccccc2OC)c(O)cc1
InChI:   InChI=1/C24H23ClN2O2/c1-15-7-9-16(10-8-15)20-14-21(19-13-17(25)11-12-22(19)28)27-24(26-20)18-5-3-4-6-23(18)29-2/h3-13,21,24,27-28H,14H2,1-2H3/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.913 g/mol  logS: -5.89543  SlogP: 5.77612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124199  Sterimol/B1: 2.58476  Sterimol/B2: 3.69116  Sterimol/B3: 4.84656
  Sterimol/B4: 9.32044  Sterimol/L: 15.9693 
 
 Surface and Volume Properties
  Accessible surface: 659.655  Positive charged surface: 380.158  Negative charged surface: 279.497  Volume: 389.625
  Hydrophobic surface: 601.801  Hydrophilic surface: 57.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.