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ACDBLOCKS-ZINC01235026

 MMsINC code: MMs00000266
Type: Neutral
Formula: C13H19N2+
SMILES:   [NH3+]CCc1c2cc(ccc2[nH]c1C)CC
InChI:   InChI=1/C13H18N2/c1-3-10-4-5-13-12(8-10)11(6-7-14)9(2)15-13/h4-5,8,15H,3,6-7,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.67931  SlogP: 1.82306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721597  Sterimol/B1: 2.22987  Sterimol/B2: 3.48721  Sterimol/B3: 3.69595
  Sterimol/B4: 6.08348  Sterimol/L: 12.0374 
 
 Surface and Volume Properties
  Accessible surface: 456.333  Positive charged surface: 339.224  Negative charged surface: 112.308  Volume: 225.75
  Hydrophobic surface: 325.101  Hydrophilic surface: 131.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00000267
ACDBLOCKS-ZINC01235026