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PUBCHEM-ZINC03732519

 MMsINC code: MMs03061573
Type: Ionized
Formula: C19H25N2+
SMILES:   [NH2+]1CCC(Cc2ccccc2)C1c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H24N2/c1-21(2)18-10-8-16(9-11-18)19-17(12-13-20-19)14-15-6-4-3-5-7-15/h3-11,17,19-20H,12-14H2,1-2H3/p+1/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -3.28471  SlogP: 2.71517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142012  Sterimol/B1: 3.09412  Sterimol/B2: 3.11686  Sterimol/B3: 4.63319
  Sterimol/B4: 6.48992  Sterimol/L: 15.8876 
 
 Surface and Volume Properties
  Accessible surface: 559.362  Positive charged surface: 432.283  Negative charged surface: 127.079  Volume: 314.5
  Hydrophobic surface: 514.474  Hydrophilic surface: 44.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03061572
PUBCHEM-ZINC03732519