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COMGENEX-ZINC06724448

 MMsINC code: MMs01195069
Type: Neutral
Formula: C26H25FN2O
SMILES:   Fc1ccc(cc1)CNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H25FN2O/c1-18-7-11-20(12-8-18)23(24-17-29(2)25-6-4-3-5-22(24)25)15-26(30)28-16-19-9-13-21(27)14-10-19/h3-14,17,23H,15-16H2,1-2H3,(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.497 g/mol  logS: -5.83757  SlogP: 6.08982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147907  Sterimol/B1: 1.969  Sterimol/B2: 4.53672  Sterimol/B3: 5.06454
  Sterimol/B4: 10.737  Sterimol/L: 17.8704 
 
 Surface and Volume Properties
  Accessible surface: 716.653  Positive charged surface: 435.158  Negative charged surface: 276.773  Volume: 404.125
  Hydrophobic surface: 670.716  Hydrophilic surface: 45.937
 
 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.