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PUBCHEM-ZINC03739587

 MMsINC code: MMs03065870
Type: Ionized
Formula: C20H25N2O+
SMILES:   O(C)c1ccccc1-c1[nH]c2c(cc(cc2)C)c1CCCC[NH3+]
InChI:   InChI=1/C20H24N2O/c1-14-10-11-18-17(13-14)15(7-5-6-12-21)20(22-18)16-8-3-4-9-19(16)23-2/h3-4,8-11,13,22H,5-7,12,21H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.433 g/mol  logS: -4.6998  SlogP: 3.71649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210076  Sterimol/B1: 4.64593  Sterimol/B2: 5.1588  Sterimol/B3: 6.1731
  Sterimol/B4: 6.29644  Sterimol/L: 14.4966 
 
 Surface and Volume Properties
  Accessible surface: 614.533  Positive charged surface: 462.957  Negative charged surface: 147.406  Volume: 331.75
  Hydrophobic surface: 512.347  Hydrophilic surface: 102.186
 
 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:


MMs03065869
PUBCHEM-ZINC03739587