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ASINEX-ZINC05003320

 MMsINC code: MMs00432808
Type: Neutral
Formula: C16H23N2+
SMILES:   [NH+]1(CCC(=CC1)\C=C\c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C16H22N2/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15/h4-10H,11-13H2,1-3H3/p+1/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.374 g/mol  logS: -2.83824  SlogP: 1.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201075  Sterimol/B1: 2.66453  Sterimol/B2: 3.31094  Sterimol/B3: 3.63515
  Sterimol/B4: 3.88146  Sterimol/L: 17.7236 
 
 Surface and Volume Properties
  Accessible surface: 531.878  Positive charged surface: 435.755  Negative charged surface: 96.1225  Volume: 277.625
  Hydrophobic surface: 471.123  Hydrophilic surface: 60.755
 
 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


MMs00432809
ASINEX-ZINC05003320