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COMGENEX-ZINC06712788

 MMsINC code: MMs01192091
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCc1ncccc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H24FN3O/c1-2-29-17-23(21-11-3-4-12-24(21)29)22(18-8-7-9-19(26)14-18)15-25(30)28-16-20-10-5-6-13-27-20/h3-14,17,22H,2,15-16H2,1H3,(H,28,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -4.58564  SlogP: 5.5665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182126  Sterimol/B1: 2.10368  Sterimol/B2: 2.3713  Sterimol/B3: 8.13899
  Sterimol/B4: 9.72016  Sterimol/L: 17.4285 
 
 Surface and Volume Properties
  Accessible surface: 711.18  Positive charged surface: 438.713  Negative charged surface: 267.916  Volume: 395.5
  Hydrophobic surface: 632.5  Hydrophilic surface: 78.68
 
 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.