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COMGENEX-ZINC04875167

 MMsINC code: MMs01164998
Type: Neutral
Formula: C20H21F2N3O2
SMILES:   Fc1ccccc1C1=NOC(C1)CN(Cc1ccc(F)cc1)C(=O)NCC
InChI:   InChI=1/C20H21F2N3O2/c1-2-23-20(26)25(12-14-7-9-15(21)10-8-14)13-16-11-19(24-27-16)17-5-3-4-6-18(17)22/h3-10,16H,2,11-13H2,1H3,(H,23,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=47.3671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.403 g/mol  logS: -4.54097  SlogP: 3.9559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767805  Sterimol/B1: 2.45058  Sterimol/B2: 3.01245  Sterimol/B3: 4.28365
  Sterimol/B4: 10.3674  Sterimol/L: 17.8001 
 
 Surface and Volume Properties
  Accessible surface: 637.851  Positive charged surface: 375.843  Negative charged surface: 262.008  Volume: 348.625
  Hydrophobic surface: 549.47  Hydrophilic surface: 88.381
 
 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.