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COMGENEX-ZINC04158292

 MMsINC code: MMs01129943
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCc1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H24FN3O/c1-18-7-6-14-29-23(17-28-25(18)29)22(20-10-5-11-21(26)15-20)16-24(30)27-13-12-19-8-3-2-4-9-19/h2-11,14-15,17,22H,12-13,16H2,1H3,(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -4.64192  SlogP: 4.79067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781107  Sterimol/B1: 2.52182  Sterimol/B2: 3.0105  Sterimol/B3: 5.72188
  Sterimol/B4: 8.42107  Sterimol/L: 20.5179 
 
 Surface and Volume Properties
  Accessible surface: 705.27  Positive charged surface: 422.943  Negative charged surface: 282.327  Volume: 396.5
  Hydrophobic surface: 654.678  Hydrophilic surface: 50.592
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.