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CHEMSTAR-ZINC04065507

 MMsINC code: MMs01093981
Type: Neutral
Formula: C32H27ClN2O2
SMILES:   Clc1ccc(cc1)C1CC(=O)C2=C(Nc3c(NC2c2cc(OCc4ccccc4)ccc2)cccc3)
C1
InChI:   InChI=1/C32H27ClN2O2/c33-25-15-13-22(14-16-25)24-18-29-31(30(36)19-24)32(35-28-12-5-4-11-27(28)34-29)23-9-6-10-26(17-23)37-20-21-7-2-1-3-8-21/h1-17,24,32,34-35H,18-20H2/t24-,32+/m0/s1

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Potential Energy
Epot(MMFF94)=174.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.033 g/mol  logS: -7.97603  SlogP: 8.2604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0853029  Sterimol/B1: 3.6934  Sterimol/B2: 4.27217  Sterimol/B3: 4.80017
  Sterimol/B4: 9.91727  Sterimol/L: 20.9659 
 
 Surface and Volume Properties
  Accessible surface: 806.128  Positive charged surface: 457.207  Negative charged surface: 348.921  Volume: 483.125
  Hydrophobic surface: 726.767  Hydrophilic surface: 79.361
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.