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COMGENEX-ZINC04881998

 MMsINC code: MMs01165932
Type: Neutral
Formula: C23H24ClN3O2
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)N1CCC(CC1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C23H24ClN3O2/c1-16-11-13-26(14-12-16)23(28)22-15-21(19-5-3-4-6-20(19)24)25-27(22)17-7-9-18(29-2)10-8-17/h3-10,15-16H,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.917 g/mol  logS: -6.18107  SlogP: 5.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764139  Sterimol/B1: 2.16561  Sterimol/B2: 2.228  Sterimol/B3: 5.12173
  Sterimol/B4: 12.2527  Sterimol/L: 16.7477 
 
 Surface and Volume Properties
  Accessible surface: 670.179  Positive charged surface: 422.049  Negative charged surface: 248.13  Volume: 389
  Hydrophobic surface: 601.413  Hydrophilic surface: 68.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.