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COMGENEX-ZINC06801457

 MMsINC code: MMs01210806
Type: Neutral
Formula: C25H27FN2O
SMILES:   Fc1cc(ccc1)Cn1c2c(CCCC2)c(C)c1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H27FN2O/c1-17-22-13-6-7-14-23(22)28(16-19-9-8-12-21(26)15-19)24(17)25(29)27-18(2)20-10-4-3-5-11-20/h3-5,8-12,15,18H,6-7,13-14,16H2,1-2H3,(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.502 g/mol  logS: -5.42843  SlogP: 5.71556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135255  Sterimol/B1: 2.12508  Sterimol/B2: 3.14614  Sterimol/B3: 6.65041
  Sterimol/B4: 8.90325  Sterimol/L: 15.8817 
 
 Surface and Volume Properties
  Accessible surface: 668.396  Positive charged surface: 403.851  Negative charged surface: 264.545  Volume: 395.375
  Hydrophobic surface: 615.801  Hydrophilic surface: 52.595
 
 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.