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PUBCHEM-ZINC04679062

 MMsINC code: MMs03154197
Type: Neutral
Formula: C17H19N3
SMILES:   n1ccn(c1)CCCNCc1c2c(ccc1)cccc2
InChI:   InChI=1/C17H19N3/c1-2-8-17-15(5-1)6-3-7-16(17)13-18-9-4-11-20-12-10-19-14-20/h1-3,5-8,10,12,14,18H,4,9,11,13H2

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Potential Energy
Epot(MMFF94)=44.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -3.4976  SlogP: 3.749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694104  Sterimol/B1: 2.46545  Sterimol/B2: 3.38975  Sterimol/B3: 3.83907
  Sterimol/B4: 7.17689  Sterimol/L: 16.0507 
 
 Surface and Volume Properties
  Accessible surface: 543.536  Positive charged surface: 364.788  Negative charged surface: 168.533  Volume: 279.125
  Hydrophobic surface: 489.44  Hydrophilic surface: 54.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03154198
PUBCHEM-ZINC04679062