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PUBCHEM-ZINC05141357

 MMsINC code: MMs03213010
Type: Ionized
Formula: C21H29N2O3+
SMILES:   O(C)c1cc(ccc1OC)CC[NH+]1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C21H28N2O3/c1-24-19-6-4-5-18(16-19)23-13-11-22(12-14-23)10-9-17-7-8-20(25-2)21(15-17)26-3/h4-8,15-16H,9-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -3.31514  SlogP: 1.65997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344263  Sterimol/B1: 2.53372  Sterimol/B2: 3.14673  Sterimol/B3: 3.66607
  Sterimol/B4: 7.24681  Sterimol/L: 20.1134 
 
 Surface and Volume Properties
  Accessible surface: 680.536  Positive charged surface: 559.867  Negative charged surface: 120.668  Volume: 374
  Hydrophobic surface: 624.214  Hydrophilic surface: 56.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03213009
PUBCHEM-ZINC05141357