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COMGENEX-ZINC06776881

MMsINC code: MMs01209151

Type: Neutral
Formula: C20H24ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)CN(C(=O)COC)CC
InChI:   InChI=1/C20H24ClN3O3/c1-3-22(19(26)14-27-2)13-18(25)24-12-11-23-10-4-5-17(23)20(24)15-6-8-16(21)9-7-15/h4-10,20H,3,11-14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.883 g/mol  logS: -3.10263  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956626  Sterimol/B1: 2.39413  Sterimol/B2: 3.67112  Sterimol/B3: 4.1399
  Sterimol/B4: 10.0473  Sterimol/L: 16.0916 
 
 Surface and Volume Properties
  Accessible surface: 654.214  Positive charged surface: 405.114  Negative charged surface: 249.1  Volume: 368.5
  Hydrophobic surface: 548.362  Hydrophilic surface: 105.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.