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COMGENEX-ZINC04425388

 MMsINC code: MMs01139283
Type: Neutral
Formula: C23H26ClN3O2
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(CCC)C(=O)Nc1ccccc1OC
InChI:   InChI=1/C23H26ClN3O2/c1-3-13-27(23(28)25-21-11-4-5-12-22(21)29-2)17-20-10-7-14-26(20)16-18-8-6-9-19(24)15-18/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.933 g/mol  logS: -4.6618  SlogP: 6.1753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890608  Sterimol/B1: 2.30807  Sterimol/B2: 4.70268  Sterimol/B3: 5.21161
  Sterimol/B4: 9.82762  Sterimol/L: 17.9096 
 
 Surface and Volume Properties
  Accessible surface: 706.137  Positive charged surface: 420.03  Negative charged surface: 286.108  Volume: 404.375
  Hydrophobic surface: 631.137  Hydrophilic surface: 75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.