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PUBCHEM-ZINC03739647

 MMsINC code: MMs03065926
Type: Ionized
Formula: C21H25N2O2+
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(cc(cc2)C)c1CCCC[NH3+]
InChI:   InChI=1/C21H24N2O2/c1-14-5-7-18-17(12-14)16(4-2-3-9-22)21(23-18)15-6-8-19-20(13-15)25-11-10-24-19/h5-8,12-13,23H,2-4,9-11,22H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -4.89902  SlogP: 3.47909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893634  Sterimol/B1: 3.06989  Sterimol/B2: 4.73265  Sterimol/B3: 4.87238
  Sterimol/B4: 8.61516  Sterimol/L: 16.9947 
 
 Surface and Volume Properties
  Accessible surface: 636.008  Positive charged surface: 479.016  Negative charged surface: 151.994  Volume: 346.625
  Hydrophobic surface: 511.111  Hydrophilic surface: 124.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03065925
PUBCHEM-ZINC03739647