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COMGENEX-ZINC06695162

 MMsINC code: MMs01186759
Type: Neutral
Formula: C21H24FN3O2
SMILES:   Fc1ccc(cc1)CN(CC1ON=C(C1)c1ccccc1C)C(=O)NCC
InChI:   InChI=1/C21H24FN3O2/c1-3-23-21(26)25(13-16-8-10-17(22)11-9-16)14-18-12-20(24-27-18)19-7-5-4-6-15(19)2/h4-11,18H,3,12-14H2,1-2H3,(H,23,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=63.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.44 g/mol  logS: -4.71991  SlogP: 4.12522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611609  Sterimol/B1: 2.46692  Sterimol/B2: 2.56688  Sterimol/B3: 5.19206
  Sterimol/B4: 9.29507  Sterimol/L: 18.1945 
 
 Surface and Volume Properties
  Accessible surface: 638.905  Positive charged surface: 397.724  Negative charged surface: 241.18  Volume: 362
  Hydrophobic surface: 566.459  Hydrophilic surface: 72.446
 
 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.