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ASINEX-ZINC04873659

 MMsINC code: MMs00391313
Type: Neutral
Formula: C19H27FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)C(=O)N)CC(C)C
InChI:   InChI=1/C19H27FN6O/c1-13(2)11-17(25-9-7-15(8-10-25)18(21)27)19-22-23-24-26(19)12-14-3-5-16(20)6-4-14/h3-6,13,15,17H,7-12H2,1-2H3,(H2,21,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=68.5134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -3.14246  SlogP: 2.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253221  Sterimol/B1: 2.51371  Sterimol/B2: 3.35733  Sterimol/B3: 7.10191
  Sterimol/B4: 8.41382  Sterimol/L: 14.01 
 
 Surface and Volume Properties
  Accessible surface: 599.014  Positive charged surface: 358.744  Negative charged surface: 206.666  Volume: 357.5
  Hydrophobic surface: 423.79  Hydrophilic surface: 175.224
 
 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


MMs00391314
ASINEX-ZINC04873659