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ASINEX-ZINC04969459

 MMsINC code: MMs00418500
Type: Neutral
Formula: C17H35N3O
SMILES:   O=C(N1CC(CC(C1)C)C)C(NCCCN(CC)CC)C
InChI:   InChI=1/C17H35N3O/c1-6-19(7-2)10-8-9-18-16(5)17(21)20-12-14(3)11-15(4)13-20/h14-16,18H,6-13H2,1-5H3/t14-,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=54.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.487 g/mol  logS: -1.66304  SlogP: 2.2009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607244  Sterimol/B1: 2.30809  Sterimol/B2: 3.38008  Sterimol/B3: 4.42916
  Sterimol/B4: 6.33577  Sterimol/L: 17.2977 
 
 Surface and Volume Properties
  Accessible surface: 617.86  Positive charged surface: 482.42  Negative charged surface: 135.441  Volume: 338.625
  Hydrophobic surface: 475.641  Hydrophilic surface: 142.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00418501
ASINEX-ZINC04969459