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PUBCHEM-ZINC02008203

 MMsINC code: MMs02847561
Type: Ionized
Formula: C19H25N2+
SMILES:   [NH+](CCN1CC(c2c1cccc2)(C)c1ccccc1)(C)C
InChI:   InChI=1/C19H24N2/c1-19(16-9-5-4-6-10-16)15-21(14-13-20(2)3)18-12-8-7-11-17(18)19/h4-12H,13-15H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -3.21389  SlogP: 1.9571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158715  Sterimol/B1: 1.9773  Sterimol/B2: 3.32325  Sterimol/B3: 6.33124
  Sterimol/B4: 7.00048  Sterimol/L: 15.1946 
 
 Surface and Volume Properties
  Accessible surface: 558.998  Positive charged surface: 410.424  Negative charged surface: 148.574  Volume: 315.25
  Hydrophobic surface: 481.032  Hydrophilic surface: 77.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02847560
PUBCHEM-ZINC02008203