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ASINEX-ZINC04230534

 MMsINC code: MMs00319679
Type: Neutral
Formula: C17H24FN5O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(O)CC1)C(C)C
InChI:   InChI=1/C17H24FN5O/c1-12(2)16(22-9-7-15(24)8-10-22)17-19-20-21-23(17)11-13-3-5-14(18)6-4-13/h3-6,12,15-16,24H,7-11H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=68.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.411 g/mol  logS: -2.07621  SlogP: 2.3762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236856  Sterimol/B1: 2.24772  Sterimol/B2: 3.58025  Sterimol/B3: 6.82354
  Sterimol/B4: 7.74229  Sterimol/L: 12.7139 
 
 Surface and Volume Properties
  Accessible surface: 537.894  Positive charged surface: 319.153  Negative charged surface: 185.045  Volume: 318.625
  Hydrophobic surface: 418.993  Hydrophilic surface: 118.901
 
 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


MMs00319680
ASINEX-ZINC04230534