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COMGENEX-ZINC04505580

 MMsINC code: MMs01142551
Type: Neutral
Formula: C20H19FN4O2
SMILES:   Fc1ccc(cc1)-c1nc(on1)C1N(CCC1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C20H19FN4O2/c1-13-4-2-5-16(12-13)22-20(26)25-11-3-6-17(25)19-23-18(24-27-19)14-7-9-15(21)10-8-14/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.396 g/mol  logS: -6.21023  SlogP: 4.64862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623707  Sterimol/B1: 2.30769  Sterimol/B2: 3.64422  Sterimol/B3: 3.77979
  Sterimol/B4: 10.9828  Sterimol/L: 17.0555 
 
 Surface and Volume Properties
  Accessible surface: 638.285  Positive charged surface: 369.611  Negative charged surface: 268.674  Volume: 340.375
  Hydrophobic surface: 567.47  Hydrophilic surface: 70.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.