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IBS-ZINC00501414

 MMsINC code: MMs01741433
Type: Neutral
Formula: C13H19N2+
SMILES:   [nH+]1c2c(n(CCC(C)C)c1C)cccc2
InChI:   InChI=1/C13H18N2/c1-10(2)8-9-15-11(3)14-12-6-4-5-7-13(12)15/h4-7,10H,8-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -3.22591  SlogP: 3.07632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993838  Sterimol/B1: 2.24976  Sterimol/B2: 3.04881  Sterimol/B3: 3.74248
  Sterimol/B4: 8.13957  Sterimol/L: 12.8514 
 
 Surface and Volume Properties
  Accessible surface: 448.926  Positive charged surface: 312.528  Negative charged surface: 136.398  Volume: 229.125
  Hydrophobic surface: 361.045  Hydrophilic surface: 87.881
 
 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


MMs01741434
IBS-ZINC00501414