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COMGENEX-ZINC04795663

 MMsINC code: MMs01161551
Type: Neutral
Formula: C22H30ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)CC(CC(C)(C)C)C
InChI:   InChI=1/C22H30ClN3O2/c1-15(13-22(2,3)4)12-19(27)26-11-5-6-17(14-26)21-24-20(25-28-21)16-7-9-18(23)10-8-16/h7-10,15,17H,5-6,11-14H2,1-4H3/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.954 g/mol  logS: -7.74702  SlogP: 5.5584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419647  Sterimol/B1: 2.72943  Sterimol/B2: 3.72202  Sterimol/B3: 4.56369
  Sterimol/B4: 6.89487  Sterimol/L: 22.1807 
 
 Surface and Volume Properties
  Accessible surface: 695.668  Positive charged surface: 423.747  Negative charged surface: 271.922  Volume: 396.25
  Hydrophobic surface: 567.156  Hydrophilic surface: 128.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.