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PUBCHEM-ZINC03725482

 MMsINC code: MMs03057829
Type: Ionized
Formula: C21H29N2O3+
SMILES:   O(CC)c1ccccc1C([NH+]1CCNCC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C21H28N2O3/c1-4-26-20-8-6-5-7-17(20)21(23-13-11-22-12-14-23)18-15-16(24-2)9-10-19(18)25-3/h5-10,15,21-22H,4,11-14H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -3.39397  SlogP: 1.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.599116  Sterimol/B1: 3.36383  Sterimol/B2: 4.36853  Sterimol/B3: 7.82682
  Sterimol/B4: 8.2839  Sterimol/L: 11.7328 
 
 Surface and Volume Properties
  Accessible surface: 619.19  Positive charged surface: 489.535  Negative charged surface: 129.655  Volume: 372.625
  Hydrophobic surface: 551.822  Hydrophilic surface: 67.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03057828
PUBCHEM-ZINC03725482