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ASINEX-ZINC04855740

 MMsINC code: MMs00384549
Type: Neutral
Formula: C19H30N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(C(C)C)c2nnnn2C(C)C)cc1
InChI:   InChI=1/C19H30N6O/c1-14(2)18(19-20-21-22-25(19)15(3)4)24-12-10-23(11-13-24)16-6-8-17(26-5)9-7-16/h6-9,14-15,18H,10-13H2,1-5H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=175.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -2.23888  SlogP: 2.9729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762917  Sterimol/B1: 2.93493  Sterimol/B2: 2.95945  Sterimol/B3: 5.03231
  Sterimol/B4: 7.58173  Sterimol/L: 18.4767 
 
 Surface and Volume Properties
  Accessible surface: 622.647  Positive charged surface: 424.206  Negative charged surface: 167.032  Volume: 362.5
  Hydrophobic surface: 502.947  Hydrophilic surface: 119.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00384550
ASINEX-ZINC04855740