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CHEMSTAR-ZINC01438095

 MMsINC code: MMs01078557
Type: Neutral
Formula: C27H25ClN2O3
SMILES:   Clc1cc(cc(OCC)c1O)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccccc1)cccc2
InChI:   InChI=1/C27H25ClN2O3/c1-2-33-24-15-18(12-19(28)27(24)32)26-25-22(29-20-10-6-7-11-21(20)30-26)13-17(14-23(25)31)16-8-4-3-5-9-16/h3-12,15,17,26,29-30,32H,2,13-14H2,1H3/t17-,26-/m1/s1

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Potential Energy
Epot(MMFF94)=162.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.961 g/mol  logS: -6.17339  SlogP: 6.5193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131498  Sterimol/B1: 2.11414  Sterimol/B2: 3.87268  Sterimol/B3: 5.66187
  Sterimol/B4: 11.2455  Sterimol/L: 17.6059 
 
 Surface and Volume Properties
  Accessible surface: 712.923  Positive charged surface: 449.961  Negative charged surface: 262.963  Volume: 428.375
  Hydrophobic surface: 575.944  Hydrophilic surface: 136.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.