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ASINEX-ZINC04850198

 MMsINC code: MMs00381326
Type: Neutral
Formula: C19H30N6O
SMILES:   O(C)c1ccccc1C(N1CCN(CC1)CC)c1nnnn1C(C)(C)C
InChI:   InChI=1/C19H30N6O/c1-6-23-11-13-24(14-12-23)17(15-9-7-8-10-16(15)26-5)18-20-21-22-25(18)19(2,3)4/h7-10,17H,6,11-14H2,1-5H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=238.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -2.10659  SlogP: 2.5706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198518  Sterimol/B1: 3.80153  Sterimol/B2: 4.21722  Sterimol/B3: 4.37446
  Sterimol/B4: 6.26135  Sterimol/L: 14.9841 
 
 Surface and Volume Properties
  Accessible surface: 566.147  Positive charged surface: 413.68  Negative charged surface: 123.42  Volume: 354.75
  Hydrophobic surface: 485.395  Hydrophilic surface: 80.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00381327
ASINEX-ZINC04850198