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PUBCHEM-ZINC03723640

 MMsINC code: MMs03057239
Type: Ionized
Formula: C26H31N2O3+
SMILES:   O(C)c1cc(OC)ccc1C([NH+]1CCNCC1)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C26H30N2O3/c1-29-23-12-13-24(25(18-23)30-2)26(28-16-14-27-15-17-28)21-8-10-22(11-9-21)31-19-20-6-4-3-5-7-20/h3-13,18,26-27H,14-17,19H2,1-2H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -4.83466  SlogP: 3.2222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133477  Sterimol/B1: 2.12473  Sterimol/B2: 2.38731  Sterimol/B3: 7.80075
  Sterimol/B4: 11.2829  Sterimol/L: 18.4923 
 
 Surface and Volume Properties
  Accessible surface: 751.235  Positive charged surface: 567.268  Negative charged surface: 183.967  Volume: 436.75
  Hydrophobic surface: 693.54  Hydrophilic surface: 57.695
 
 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:


MMs03057238
PUBCHEM-ZINC03723640