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PUBCHEM-ZINC01852947

 MMsINC code: MMs02826783
Type: Ionized
Formula: C17H25N2O+
SMILES:   O(C)c1cc2c([nH]cc2C[NH+]2CCCCCCC2)cc1
InChI:   InChI=1/C17H24N2O/c1-20-15-7-8-17-16(11-15)14(12-18-17)13-19-9-5-3-2-4-6-10-19/h7-8,11-12,18H,2-6,9-10,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.4 g/mol  logS: -3.04336  SlogP: 2.7919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128811  Sterimol/B1: 2.49821  Sterimol/B2: 4.10415  Sterimol/B3: 4.4503
  Sterimol/B4: 6.68878  Sterimol/L: 15.1345 
 
 Surface and Volume Properties
  Accessible surface: 525.172  Positive charged surface: 411.87  Negative charged surface: 110.614  Volume: 294.5
  Hydrophobic surface: 462.438  Hydrophilic surface: 62.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02826782
PUBCHEM-ZINC01852947