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COMGENEX-ZINC06869779

 MMsINC code: MMs01218046
Type: Neutral
Formula: C20H21F2N3O2
SMILES:   Fc1ccccc1CN(CC1ON=C(C1)c1cc(F)ccc1)C(=O)NCC
InChI:   InChI=1/C20H21F2N3O2/c1-2-23-20(26)25(12-15-6-3-4-9-18(15)22)13-17-11-19(24-27-17)14-7-5-8-16(21)10-14/h3-10,17H,2,11-13H2,1H3,(H,23,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9686 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: 0.0723574  Sterimol/B1: 2.44602  Sterimol/B2: 3.27202  Sterimol/B3: 4.22807
  Sterimol/B4: 10.7116  Sterimol/L: 17.6846 
 
 Surface and Volume Properties
  Accessible surface: 631.896  Positive charged surface: 378.354  Negative charged surface: 253.542  Volume: 348.375
  Hydrophobic surface: 544.296  Hydrophilic surface: 87.6
 
 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.