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COMGENEX-ZINC06690544

 MMsINC code: MMs01185974
Type: Neutral
Formula: C25H28FN3O2
SMILES:   Fc1ccc(cc1)C(=O)N(CC1OCCC1)Cc1nccn1Cc1cc(ccc1C)C
InChI:   InChI=1/C25H28FN3O2/c1-18-5-6-19(2)21(14-18)15-28-12-11-27-24(28)17-29(16-23-4-3-13-31-23)25(30)20-7-9-22(26)10-8-20/h5-12,14,23H,3-4,13,15-17H2,1-2H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=175.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.516 g/mol  logS: -5.22871  SlogP: 5.04154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196307  Sterimol/B1: 2.40857  Sterimol/B2: 4.21947  Sterimol/B3: 8.47521
  Sterimol/B4: 9.04873  Sterimol/L: 15.9522 
 
 Surface and Volume Properties
  Accessible surface: 690.795  Positive charged surface: 449.795  Negative charged surface: 241  Volume: 411.5
  Hydrophobic surface: 635.913  Hydrophilic surface: 54.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.