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ASINEX-ZINC03882748

 MMsINC code: MMs00291756
Type: Neutral
Formula: C12H19N2+
SMILES:   [NH3+]Cc1cc2CCCN(c2cc1)CC
InChI:   InChI=1/C12H18N2/c1-2-14-7-3-4-11-8-10(9-13)5-6-12(11)14/h5-6,8H,2-4,7,9,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -1.66567  SlogP: 1.46737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768254  Sterimol/B1: 2.31369  Sterimol/B2: 2.32188  Sterimol/B3: 3.51192
  Sterimol/B4: 6.78139  Sterimol/L: 12.1957 
 
 Surface and Volume Properties
  Accessible surface: 423.182  Positive charged surface: 348.912  Negative charged surface: 74.2704  Volume: 213
  Hydrophobic surface: 309.852  Hydrophilic surface: 113.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00291757
ASINEX-ZINC03882748