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CHEMBRIDGE-ZINC00681814

 MMsINC code: MMs00640165
Type: Neutral
Formula: C26H23ClN2O2
SMILES:   Clc1ccccc1C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C26H23ClN2O2/c1-31-18-12-10-16(11-13-18)17-14-23-25(24(30)15-17)26(19-6-2-3-7-20(19)27)29-22-9-5-4-8-21(22)28-23/h2-13,17,26,28-29H,14-15H2,1H3/t17-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=148.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.935 g/mol  logS: -6.20813  SlogP: 6.4236  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11445  Sterimol/B1: 4.08836  Sterimol/B2: 4.41975  Sterimol/B3: 5.09393
  Sterimol/B4: 5.21905  Sterimol/L: 17.7596 
 
 Surface and Volume Properties
  Accessible surface: 663.889  Positive charged surface: 403.312  Negative charged surface: 260.577  Volume: 405.5
  Hydrophobic surface: 587.702  Hydrophilic surface: 76.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.