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ASINEX-ZINC04850197

MMsINC code: MMs00381324

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-/m0/s1

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Potential Energy
Epot(MMFF94)=128.037 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: 0.256716  Sterimol/B1: 4.12805  Sterimol/B2: 4.927  Sterimol/B3: 5.80665
  Sterimol/B4: 6.99592  Sterimol/L: 14.4358 
 
 Surface and Volume Properties
  Accessible surface: 606.865  Positive charged surface: 435.415  Negative charged surface: 139.819  Volume: 363.75
  Hydrophobic surface: 518.127  Hydrophilic surface: 88.738
 
 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


MMs00381325
ASINEX-ZINC04850197