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COMGENEX-ZINC06754027

 MMsINC code: MMs01199919
Type: Neutral
Formula: C21H23F2N3O2
SMILES:   Fc1cc(F)ccc1CN(CC1ON=C(C1)c1ccccc1C)C(=O)NCC
InChI:   InChI=1/C21H23F2N3O2/c1-3-24-21(27)26(12-15-8-9-16(22)10-19(15)23)13-17-11-20(25-28-17)18-7-5-4-6-14(18)2/h4-10,17H,3,11-13H2,1-2H3,(H,24,27)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=65.1241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.43 g/mol  logS: -5.01489  SlogP: 4.26432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875039  Sterimol/B1: 2.40732  Sterimol/B2: 3.71628  Sterimol/B3: 4.27482
  Sterimol/B4: 10.7198  Sterimol/L: 17.6024 
 
 Surface and Volume Properties
  Accessible surface: 655.955  Positive charged surface: 402.641  Negative charged surface: 253.314  Volume: 364.5
  Hydrophobic surface: 579.661  Hydrophilic surface: 76.294
 
 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.