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COMGENEX-ZINC04400795

 MMsINC code: MMs01136193
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1cc(ccc1)C(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c(N(C)C)cc1
InChI:   InChI=1/C24H24ClN3O2/c1-16(17-8-5-4-6-9-17)26-24(30)21-15-20(12-13-22(21)28(2)3)27-23(29)18-10-7-11-19(25)14-18/h4-16H,1-3H3,(H,26,30)(H,27,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -6.25781  SlogP: 5.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707392  Sterimol/B1: 2.17859  Sterimol/B2: 5.44715  Sterimol/B3: 6.74253
  Sterimol/B4: 7.56093  Sterimol/L: 16.7229 
 
 Surface and Volume Properties
  Accessible surface: 724.304  Positive charged surface: 420.355  Negative charged surface: 303.949  Volume: 407.875
  Hydrophobic surface: 644.272  Hydrophilic surface: 80.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.