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IBS-ZINC02324308

 MMsINC code: MMs01832466
Type: Neutral
Formula: C26H23ClN4O2
SMILES:   Clc1cc(-c2[nH]nc3c2C(N(Cc2cccnc2)C3=O)c2ccc(cc2)CC)c(O)cc1C
InChI:   InChI=1/C26H23ClN4O2/c1-3-16-6-8-18(9-7-16)25-22-23(19-12-20(27)15(2)11-21(19)32)29-30-24(22)26(33)31(25)14-17-5-4-10-28-13-17/h4-13,25,32H,3,14H2,1-2H3,(H,29,30)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=148.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.949 g/mol  logS: -6.33117  SlogP: 5.80879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137004  Sterimol/B1: 2.56437  Sterimol/B2: 3.28374  Sterimol/B3: 4.73238
  Sterimol/B4: 10.1808  Sterimol/L: 16.1208 
 
 Surface and Volume Properties
  Accessible surface: 667.695  Positive charged surface: 419.246  Negative charged surface: 248.449  Volume: 425.75
  Hydrophobic surface: 488.667  Hydrophilic surface: 179.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.