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PUBCHEM-ZINC06620750

 MMsINC code: MMs03823364
Type: Neutral
Formula: C15H21N3
SMILES:   [nH]1ncc(CN(CCCC)C)c1-c1ccccc1
InChI:   InChI=1/C15H21N3/c1-3-4-10-18(2)12-14-11-16-17-15(14)13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=48.4014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.354 g/mol  logS: -3.13175  SlogP: 3.575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080706  Sterimol/B1: 2.40676  Sterimol/B2: 3.74189  Sterimol/B3: 4.79018
  Sterimol/B4: 6.60121  Sterimol/L: 13.3426 
 
 Surface and Volume Properties
  Accessible surface: 487.479  Positive charged surface: 347.867  Negative charged surface: 139.612  Volume: 264.75
  Hydrophobic surface: 398.792  Hydrophilic surface: 88.687
 
 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


MMs03823365
PUBCHEM-ZINC06620750