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CHEMDIV-ZINC01451721

 MMsINC code: MMs00866022
Type: Neutral
Formula: C27H25ClN2O3
SMILES:   Clc1cc(ccc1)C1Nc2c(NC3=C1C(=O)CC(C3)c1cc(OC)c(OC)cc1)cccc2
InChI:   InChI=1/C27H25ClN2O3/c1-32-24-11-10-16(15-25(24)33-2)18-13-22-26(23(31)14-18)27(17-6-5-7-19(28)12-17)30-21-9-4-3-8-20(21)29-22/h3-12,15,18,27,29-30H,13-14H2,1-2H3/t18-,27+/m1/s1

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Potential Energy
Epot(MMFF94)=171.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.961 g/mol  logS: -6.25851  SlogP: 6.4322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177242  Sterimol/B1: 3.18132  Sterimol/B2: 4.9014  Sterimol/B3: 6.83588
  Sterimol/B4: 7.42573  Sterimol/L: 17.6784 
 
 Surface and Volume Properties
  Accessible surface: 722.393  Positive charged surface: 477.172  Negative charged surface: 245.221  Volume: 429.375
  Hydrophobic surface: 635.394  Hydrophilic surface: 86.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.