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COMGENEX-ZINC06873027

 MMsINC code: MMs01219809
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1ccccc1CN(CC1ON=C(C1)c1ccc(cc1)C)C(=O)NC(C)C
InChI:   InChI=1/C22H26FN3O2/c1-15(2)24-22(27)26(13-18-6-4-5-7-20(18)23)14-19-12-21(25-28-19)17-10-8-16(3)9-11-17/h4-11,15,19H,12-14H2,1-3H3,(H,24,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=55.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.467 g/mol  logS: -5.04712  SlogP: 4.51372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761753  Sterimol/B1: 3.44388  Sterimol/B2: 4.02324  Sterimol/B3: 5.80638
  Sterimol/B4: 6.66143  Sterimol/L: 18.3739 
 
 Surface and Volume Properties
  Accessible surface: 681.982  Positive charged surface: 416.606  Negative charged surface: 265.376  Volume: 379.125
  Hydrophobic surface: 578.205  Hydrophilic surface: 103.777
 
 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.