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ASINEX-ZINC01349535

 MMsINC code: MMs00242579
Type: Neutral
Formula: C19H21FN6O2
SMILES:   Fc1ccccc1C(N1CCC(CC1)C(=O)N)c1nnnn1Cc1occc1
InChI:   InChI=1/C19H21FN6O2/c20-16-6-2-1-5-15(16)17(25-9-7-13(8-10-25)18(21)27)19-22-23-24-26(19)12-14-4-3-11-28-14/h1-6,11,13,17H,7-10,12H2,(H2,21,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=55.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.415 g/mol  logS: -3.10251  SlogP: 2.1021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167055  Sterimol/B1: 2.70145  Sterimol/B2: 3.98911  Sterimol/B3: 4.65761
  Sterimol/B4: 11.7623  Sterimol/L: 13.3981 
 
 Surface and Volume Properties
  Accessible surface: 596.185  Positive charged surface: 332.025  Negative charged surface: 230.99  Volume: 346.375
  Hydrophobic surface: 452.827  Hydrophilic surface: 143.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00242580
ASINEX-ZINC01349535