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COMGENEX-ZINC04158023

 MMsINC code: MMs01129856
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)Nc1cc(C)c(cc1)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C25H24FN3O/c1-16-9-10-29-23(15-27-24(29)11-16)22(19-5-4-6-20(26)13-19)14-25(30)28-21-8-7-17(2)18(3)12-21/h4-13,15,22H,14H2,1-3H3,(H,28,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -5.8977  SlogP: 5.68734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101813  Sterimol/B1: 2.28363  Sterimol/B2: 4.2013  Sterimol/B3: 4.93646
  Sterimol/B4: 8.11163  Sterimol/L: 19.4502 
 
 Surface and Volume Properties
  Accessible surface: 688.802  Positive charged surface: 408.668  Negative charged surface: 280.133  Volume: 394
  Hydrophobic surface: 638.372  Hydrophilic surface: 50.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.