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IFLAB-ZINC00120822

 MMsINC code: MMs01974327
Type: Neutral
Formula: C15H19N2+
SMILES:   [nH+]1c2c(cc(cc2)C)c(N2CCCC2)cc1C
InChI:   InChI=1/C15H18N2/c1-11-5-6-14-13(9-11)15(10-12(2)16-14)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.331 g/mol  logS: -3.21613  SlogP: 2.87094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943481  Sterimol/B1: 1.969  Sterimol/B2: 3.33272  Sterimol/B3: 3.73382
  Sterimol/B4: 9.75913  Sterimol/L: 12.0534 
 
 Surface and Volume Properties
  Accessible surface: 473.838  Positive charged surface: 344.805  Negative charged surface: 124.197  Volume: 246.75
  Hydrophobic surface: 432.454  Hydrophilic surface: 41.384
 
 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


MMs01974328
IFLAB-ZINC00120822