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CHEMDIV-ZINC02487978

 MMsINC code: MMs00881042
Type: Neutral
Formula: C20H19FN4O
SMILES:   Fc1ccc(cc1)C=1Nc2n(nc(n2)CCCO)C(C=1)c1ccccc1
InChI:   InChI=1/C20H19FN4O/c21-16-10-8-14(9-11-16)17-13-18(15-5-2-1-3-6-15)25-20(22-17)23-19(24-25)7-4-12-26/h1-3,5-6,8-11,13,18,26H,4,7,12H2,(H,22,23,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=81.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.397 g/mol  logS: -4.69266  SlogP: 3.49357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08556  Sterimol/B1: 2.56947  Sterimol/B2: 3.1364  Sterimol/B3: 5.00468
  Sterimol/B4: 9.50882  Sterimol/L: 17.8484 
 
 Surface and Volume Properties
  Accessible surface: 625.119  Positive charged surface: 376.927  Negative charged surface: 248.192  Volume: 331.25
  Hydrophobic surface: 507.006  Hydrophilic surface: 118.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.