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COMGENEX-ZINC06723635

 MMsINC code: MMs01194367
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC
InChI:   InChI=1/C23H26FN3O/c1-5-26(23(28)19-6-8-20(24)9-7-19)15-22-25-10-11-27(22)14-21-17(3)12-16(2)13-18(21)4/h6-13H,5,14-15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -5.33482  SlogP: 5.19086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1424  Sterimol/B1: 2.30566  Sterimol/B2: 2.85049  Sterimol/B3: 6.11423
  Sterimol/B4: 7.96291  Sterimol/L: 17.1919 
 
 Surface and Volume Properties
  Accessible surface: 646.489  Positive charged surface: 393.384  Negative charged surface: 253.105  Volume: 380.25
  Hydrophobic surface: 573.708  Hydrophilic surface: 72.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.