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COMGENEX-ZINC04630109

 MMsINC code: MMs01152403
Type: Neutral
Formula: C25H27ClN2O2
SMILES:   Clc1ccccc1-n1c(cc(C(=O)NC2CCCCC2)c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C25H27ClN2O2/c1-17-21(25(29)27-19-8-4-3-5-9-19)16-24(18-12-14-20(30-2)15-13-18)28(17)23-11-7-6-10-22(23)26/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.956 g/mol  logS: -6.65648  SlogP: 6.17722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500226  Sterimol/B1: 2.33717  Sterimol/B2: 3.40525  Sterimol/B3: 4.95242
  Sterimol/B4: 10.3108  Sterimol/L: 17.476 
 
 Surface and Volume Properties
  Accessible surface: 703.278  Positive charged surface: 455.245  Negative charged surface: 248.033  Volume: 413.25
  Hydrophobic surface: 660.9  Hydrophilic surface: 42.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.