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CHEMBLOCK-ZINC04707763

 MMsINC code: MMs00571207
Type: Neutral
Formula: C13H19N2+
SMILES:   [NH3+]Cc1cc2CCCN3CCCc(c1)c23
InChI:   InChI=1/C13H18N2/c14-9-10-7-11-3-1-5-15-6-2-4-12(8-10)13(11)15/h7-8H,1-6,9,14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -1.7241  SlogP: 1.39364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845106  Sterimol/B1: 2.64992  Sterimol/B2: 3.27503  Sterimol/B3: 3.59502
  Sterimol/B4: 6.00189  Sterimol/L: 11.9479 
 
 Surface and Volume Properties
  Accessible surface: 430.704  Positive charged surface: 370.541  Negative charged surface: 60.1629  Volume: 217.5
  Hydrophobic surface: 338.514  Hydrophilic surface: 92.19
 
 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


MMs00571208
CHEMBLOCK-ZINC04707763