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COMGENEX-ZINC06766526

 MMsINC code: MMs01202003
Type: Neutral
Formula: C19H22F2N4O2
SMILES:   Fc1cc(F)ccc1C1N(CCn2c1ccc2)C(=O)CNC(=O)NCCC
InChI:   InChI=1/C19H22F2N4O2/c1-2-7-22-19(27)23-12-17(26)25-10-9-24-8-3-4-16(24)18(25)14-6-5-13(20)11-15(14)21/h3-6,8,11,18H,2,7,9-10,12H2,1H3,(H2,22,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.407 g/mol  logS: -2.96464  SlogP: 2.769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0574619  Sterimol/B1: 3.43322  Sterimol/B2: 4.31234  Sterimol/B3: 5.21532
  Sterimol/B4: 6.74018  Sterimol/L: 18.4268 
 
 Surface and Volume Properties
  Accessible surface: 626.658  Positive charged surface: 407.937  Negative charged surface: 218.721  Volume: 343.75
  Hydrophobic surface: 497.325  Hydrophilic surface: 129.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.