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CHEMSTAR-ZINC01467873

 MMsINC code: MMs01078661
Type: Neutral
Formula: C27H25ClN2O4
SMILES:   Clc1cc(cc(OC)c1O)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C27H25ClN2O4/c1-33-18-9-7-15(8-10-18)16-12-22-25(23(31)13-16)26(30-21-6-4-3-5-20(21)29-22)17-11-19(28)27(32)24(14-17)34-2/h3-11,14,16,26,29-30,32H,12-13H2,1-2H3/t16-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=177.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.96 g/mol  logS: -5.89656  SlogP: 6.1378  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122918  Sterimol/B1: 4.17916  Sterimol/B2: 5.42945  Sterimol/B3: 6.0707
  Sterimol/B4: 7.0783  Sterimol/L: 17.6209 
 
 Surface and Volume Properties
  Accessible surface: 715.124  Positive charged surface: 487.817  Negative charged surface: 227.307  Volume: 437.5
  Hydrophobic surface: 585.065  Hydrophilic surface: 130.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.