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COMGENEX-ZINC06695549

 MMsINC code: MMs01187192
Type: Neutral
Formula: C20H25ClN2O3
SMILES:   Clc1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NC1CC1
InChI:   InChI=1/C20H25ClN2O3/c1-13-7-9-20(10-8-13)23(19(25)14-3-2-4-15(21)11-14)17(12-26-20)18(24)22-16-5-6-16/h2-4,11,13,16-17H,5-10,12H2,1H3,(H,22,24)/t13-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=326.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.884 g/mol  logS: -5.21806  SlogP: 3.366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104612  Sterimol/B1: 3.2128  Sterimol/B2: 4.47279  Sterimol/B3: 4.94286
  Sterimol/B4: 6.30622  Sterimol/L: 14.3501 
 
 Surface and Volume Properties
  Accessible surface: 553.378  Positive charged surface: 367.04  Negative charged surface: 186.338  Volume: 343.25
  Hydrophobic surface: 468.125  Hydrophilic surface: 85.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.