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AURORAFEINCHEMIE-ZINC00020245

 MMsINC code: MMs00445515
Type: Neutral
Formula: C19H25N2+
SMILES:   [NH+](CCCN1c2c(CCc3c1cccc3)cccc2)(C)C
InChI:   InChI=1/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -3.43032  SlogP: 2.45784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862802  Sterimol/B1: 3.16479  Sterimol/B2: 3.70438  Sterimol/B3: 5.52081
  Sterimol/B4: 7.03637  Sterimol/L: 13.6654 
 
 Surface and Volume Properties
  Accessible surface: 550.634  Positive charged surface: 409.263  Negative charged surface: 141.371  Volume: 315.25
  Hydrophobic surface: 491.149  Hydrophilic surface: 59.485
 
 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


MMs00445516
AURORAFEINCHEMIE-ZINC00020245