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IFLAB-ZINC03866663

 MMsINC code: MMs02006090
Type: Neutral
Formula: C13H19N2+
SMILES:   [NH+]=1CCCCCC=1Nc1ccccc1C
InChI:   InChI=1/C13H18N2/c1-11-7-4-5-8-12(11)15-13-9-3-2-6-10-14-13/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.45389  SlogP: 1.46002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909353  Sterimol/B1: 2.10444  Sterimol/B2: 3.09421  Sterimol/B3: 3.75618
  Sterimol/B4: 6.70406  Sterimol/L: 12.5256 
 
 Surface and Volume Properties
  Accessible surface: 437.531  Positive charged surface: 318.598  Negative charged surface: 118.932  Volume: 226
  Hydrophobic surface: 401.062  Hydrophilic surface: 36.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02006091
IFLAB-ZINC03866663