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PUBCHEM-ZINC06545045

 MMsINC code: MMs03788580
Type: Ionized
Formula: C21H29N2O3+
SMILES:   O(C)c1cc(ccc1OC)C[NH+]1CCC(Nc2ccc(OC)cc2)CC1
InChI:   InChI=1/C21H28N2O3/c1-24-19-7-5-17(6-8-19)22-18-10-12-23(13-11-18)15-16-4-9-20(25-2)21(14-16)26-3/h4-9,14,18,22H,10-13,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -3.52626  SlogP: 2.6382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852467  Sterimol/B1: 3.40384  Sterimol/B2: 4.31595  Sterimol/B3: 4.48746
  Sterimol/B4: 7.36736  Sterimol/L: 19.771 
 
 Surface and Volume Properties
  Accessible surface: 677.047  Positive charged surface: 549.598  Negative charged surface: 127.45  Volume: 370.75
  Hydrophobic surface: 621.221  Hydrophilic surface: 55.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03788579
PUBCHEM-ZINC06545045