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NCID-ZINC01703731

 MMsINC code: MMs02332734
Type: Neutral
Formula: C15H19N2+
SMILES:   [NH+]12C(CCCC1)c1[nH]c3c(c1CC2)cccc3
InChI:   InChI=1/C15H18N2/c1-2-6-13-11(5-1)12-8-10-17-9-4-3-7-14(17)15(12)16-13/h1-2,5-6,14,16H,3-4,7-10H2/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.331 g/mol  logS: -2.61278  SlogP: 1.92937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508123  Sterimol/B1: 2.80045  Sterimol/B2: 3.31953  Sterimol/B3: 4.00224
  Sterimol/B4: 4.66537  Sterimol/L: 13.8064 
 
 Surface and Volume Properties
  Accessible surface: 442.547  Positive charged surface: 331.798  Negative charged surface: 106.191  Volume: 240.125
  Hydrophobic surface: 402.569  Hydrophilic surface: 39.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02332735
NCID-ZINC01703731