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PUBCHEM-ZINC06187139

 MMsINC code: MMs03588298
Type: Neutral
Formula: C15H21N3
SMILES:   [nH]1ncc(CN(CC)CC)c1-c1ccc(cc1)C
InChI:   InChI=1/C15H21N3/c1-4-18(5-2)11-14-10-16-17-15(14)13-8-6-12(3)7-9-13/h6-10H,4-5,11H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=59.4386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.354 g/mol  logS: -3.21589  SlogP: 3.49332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727972  Sterimol/B1: 2.91862  Sterimol/B2: 3.23626  Sterimol/B3: 5.13727
  Sterimol/B4: 5.97962  Sterimol/L: 13.5055 
 
 Surface and Volume Properties
  Accessible surface: 481.495  Positive charged surface: 325.442  Negative charged surface: 156.054  Volume: 264.25
  Hydrophobic surface: 375.193  Hydrophilic surface: 106.302
 
 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


MMs03588299
PUBCHEM-ZINC06187139