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COMGENEX-ZINC04381652

 MMsINC code: MMs01135577
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1ccccc1C(CC(=O)Nc1cc(C)c(cc1)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H24FN3O/c1-16-10-11-19(13-18(16)3)28-24(30)14-21(20-8-4-5-9-22(20)26)23-15-27-25-17(2)7-6-12-29(23)25/h4-13,15,21H,14H2,1-3H3,(H,28,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -5.58425  SlogP: 5.68734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102488  Sterimol/B1: 2.54001  Sterimol/B2: 4.38125  Sterimol/B3: 5.20113
  Sterimol/B4: 7.7635  Sterimol/L: 19.1541 
 
 Surface and Volume Properties
  Accessible surface: 687.107  Positive charged surface: 409.834  Negative charged surface: 277.273  Volume: 394.75
  Hydrophobic surface: 643.641  Hydrophilic surface: 43.466
 
 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.