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PUBCHEM-ZINC03725668

 MMsINC code: MMs03057977
Type: Ionized
Formula: C21H29N2O3+
SMILES:   O(CC)c1cc(ccc1OC)C([NH+]1CCNCC1)c1cc(OC)ccc1
InChI:   InChI=1/C21H28N2O3/c1-4-26-20-15-17(8-9-19(20)25-3)21(23-12-10-22-11-13-23)16-6-5-7-18(14-16)24-2/h5-9,14-15,21-22H,4,10-13H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.066 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: 0.296905  Sterimol/B1: 2.521  Sterimol/B2: 4.77044  Sterimol/B3: 7.81896
  Sterimol/B4: 8.59776  Sterimol/L: 14.2225 
 
 Surface and Volume Properties
  Accessible surface: 670.338  Positive charged surface: 552.296  Negative charged surface: 118.042  Volume: 373.75
  Hydrophobic surface: 586.464  Hydrophilic surface: 83.874
 
 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:


MMs03057976
PUBCHEM-ZINC03725668