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PUBCHEM-ZINC06187072

 MMsINC code: MMs03588180
Type: Neutral
Formula: C17H25N3
SMILES:   [nH]1ncc(CN(CCCC)CC)c1-c1ccc(cc1)C
InChI:   InChI=1/C17H25N3/c1-4-6-11-20(5-2)13-16-12-18-19-17(16)15-9-7-14(3)8-10-15/h7-10,12H,4-6,11,13H2,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=52.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.408 g/mol  logS: -3.93288  SlogP: 4.27352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194331  Sterimol/B1: 2.32769  Sterimol/B2: 3.07691  Sterimol/B3: 6.17991
  Sterimol/B4: 7.28112  Sterimol/L: 14.7108 
 
 Surface and Volume Properties
  Accessible surface: 542.647  Positive charged surface: 382.873  Negative charged surface: 159.774  Volume: 298.75
  Hydrophobic surface: 433.631  Hydrophilic surface: 109.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03588181
PUBCHEM-ZINC06187072