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CHEMBLOCK-ZINC00140720

 MMsINC code: MMs00501521
Type: Neutral
Formula: C13H19N2+
SMILES:   [NH3+]CCc1c2c([nH]c1C)c(ccc2)CC
InChI:   InChI=1/C13H18N2/c1-3-10-5-4-6-12-11(7-8-14)9(2)15-13(10)12/h4-6,15H,3,7-8,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.36586  SlogP: 1.82306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829742  Sterimol/B1: 2.06617  Sterimol/B2: 4.13387  Sterimol/B3: 4.46443
  Sterimol/B4: 5.8996  Sterimol/L: 13.0382 
 
 Surface and Volume Properties
  Accessible surface: 451.248  Positive charged surface: 331.412  Negative charged surface: 116.006  Volume: 227.75
  Hydrophobic surface: 329.443  Hydrophilic surface: 121.805
 
 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


MMs00501522
CHEMBLOCK-ZINC00140720