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COMGENEX-ZINC06689991

 MMsINC code: MMs01185199
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(C(=O)c1cc(OC)ccc1)C(C)C
InChI:   InChI=1/C22H24ClN3O2/c1-16(2)26(22(27)18-7-5-9-20(13-18)28-3)15-21-24-10-11-25(21)14-17-6-4-8-19(23)12-17/h4-13,16H,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -4.72996  SlogP: 5.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146367  Sterimol/B1: 2.25939  Sterimol/B2: 4.60495  Sterimol/B3: 5.09082
  Sterimol/B4: 7.91614  Sterimol/L: 17.2577 
 
 Surface and Volume Properties
  Accessible surface: 658.255  Positive charged surface: 402.678  Negative charged surface: 255.577  Volume: 383.375
  Hydrophobic surface: 566.138  Hydrophilic surface: 92.117
 
 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.