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IBS-ZINC02328018

 MMsINC code: MMs01833582
Type: Neutral
Formula: C24H22ClN3O2
SMILES:   Clc1cc(ccc1)Cn1c2c(nc1C(NC(=O)c1ccc(OC)cc1)C)cccc2
InChI:   InChI=1/C24H22ClN3O2/c1-16(26-24(29)18-10-12-20(30-2)13-11-18)23-27-21-8-3-4-9-22(21)28(23)15-17-6-5-7-19(25)14-17/h3-14,16H,15H2,1-2H3,(H,26,29)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=85.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.912 g/mol  logS: -6.32422  SlogP: 5.5995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497443  Sterimol/B1: 2.32682  Sterimol/B2: 5.03208  Sterimol/B3: 5.41328
  Sterimol/B4: 8.56425  Sterimol/L: 19.0228 
 
 Surface and Volume Properties
  Accessible surface: 695.66  Positive charged surface: 380.435  Negative charged surface: 315.225  Volume: 399.875
  Hydrophobic surface: 608.309  Hydrophilic surface: 87.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.