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IBS-ZINC02326629

 MMsINC code: MMs01833177
Type: Neutral
Formula: C26H23ClN4O3
SMILES:   Clc1cc(-c2[nH]nc3c2C(N(Cc2cccnc2)C3=O)c2ccc(OCC)cc2)c(O)cc1C
InChI:   InChI=1/C26H23ClN4O3/c1-3-34-18-8-6-17(7-9-18)25-22-23(19-12-20(27)15(2)11-21(19)32)29-30-24(22)26(33)31(25)14-16-5-4-10-28-13-16/h4-13,25,32H,3,14H2,1-2H3,(H,29,30)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=155.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.948 g/mol  logS: -5.71962  SlogP: 5.64512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129863  Sterimol/B1: 2.08321  Sterimol/B2: 3.79978  Sterimol/B3: 4.25373
  Sterimol/B4: 11.3843  Sterimol/L: 15.7161 
 
 Surface and Volume Properties
  Accessible surface: 695.31  Positive charged surface: 433.193  Negative charged surface: 262.117  Volume: 432.625
  Hydrophobic surface: 504.09  Hydrophilic surface: 191.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.