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NCID-ZINC01698212

 MMsINC code: MMs02328574
Type: Neutral
Formula: C19H25N2+
SMILES:   [NH+](CCc1c(cc2c([nH]c3c2cccc3)c1C)CC)(C)C
InChI:   InChI=1/C19H24N2/c1-5-14-12-17-16-8-6-7-9-18(16)20-19(17)13(2)15(14)10-11-21(3)4/h6-9,12,20H,5,10-11H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -4.5796  SlogP: 2.87886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697928  Sterimol/B1: 2.35832  Sterimol/B2: 2.65745  Sterimol/B3: 4.85754
  Sterimol/B4: 8.00796  Sterimol/L: 16.3318 
 
 Surface and Volume Properties
  Accessible surface: 563.376  Positive charged surface: 387.539  Negative charged surface: 163.104  Volume: 314.875
  Hydrophobic surface: 472.816  Hydrophilic surface: 90.56
 
 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


MMs02328575
NCID-ZINC01698212