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IBS-ZINC00486018

 MMsINC code: MMs01736883
Type: Neutral
Formula: C15H21N2+
SMILES:   [NH+]1(CCc2[nH]c3c(cc(cc3)C)c2C1)C(C)C
InChI:   InChI=1/C15H20N2/c1-10(2)17-7-6-15-13(9-17)12-8-11(3)4-5-14(12)16-15/h4-5,8,10,16H,6-7,9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.98697  SlogP: 2.09209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617586  Sterimol/B1: 2.33973  Sterimol/B2: 3.36034  Sterimol/B3: 3.59056
  Sterimol/B4: 6.61457  Sterimol/L: 13.98 
 
 Surface and Volume Properties
  Accessible surface: 477.297  Positive charged surface: 340.466  Negative charged surface: 131.373  Volume: 253.375
  Hydrophobic surface: 398.004  Hydrophilic surface: 79.293
 
 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


MMs01736884
IBS-ZINC00486018