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COMGENEX-ZINC06711477

 MMsINC code: MMs01191431
Type: Neutral
Formula: C26H25ClN2O
SMILES:   Clc1ccc(cc1)C(CC(=O)NCCc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H25ClN2O/c1-29-18-24(22-9-5-6-10-25(22)29)23(20-11-13-21(27)14-12-20)17-26(30)28-16-15-19-7-3-2-4-8-19/h2-14,18,23H,15-17H2,1H3,(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.952 g/mol  logS: -5.86443  SlogP: 6.07177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998376  Sterimol/B1: 2.37772  Sterimol/B2: 4.8117  Sterimol/B3: 7.15335
  Sterimol/B4: 7.81702  Sterimol/L: 19.3354 
 
 Surface and Volume Properties
  Accessible surface: 736.966  Positive charged surface: 422.484  Negative charged surface: 309.707  Volume: 413.5
  Hydrophobic surface: 693.753  Hydrophilic surface: 43.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.