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PUBCHEM-ZINC02136863

 MMsINC code: MMs02875669
Type: Ionized
Formula: C17H21N2+
SMILES:   [NH2+]=C(N)c1ccccc1-c1ccc(cc1)CCCC
InChI:   InChI=1/C17H20N2/c1-2-3-6-13-9-11-14(12-10-13)15-7-4-5-8-16(15)17(18)19/h4-5,7-12H,2-3,6H2,1H3,(H3,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.369 g/mol  logS: -6.25933  SlogP: 2.16057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643514  Sterimol/B1: 2.79143  Sterimol/B2: 4.28249  Sterimol/B3: 4.30748
  Sterimol/B4: 5.54899  Sterimol/L: 16.6013 
 
 Surface and Volume Properties
  Accessible surface: 529.372  Positive charged surface: 380.235  Negative charged surface: 148.004  Volume: 277.875
  Hydrophobic surface: 405.403  Hydrophilic surface: 123.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02875668
PUBCHEM-ZINC02136863