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ANALYTICONDISCOVERY-ZINC05397166

 MMsINC code: MMs00035974
Type: Ionized
Formula: C26H28NO3+
SMILES:   O1C2C(OCC2OCc2ccccc2)C([NH2+]Cc2ccc(cc2)-c2ccccc2)C1
InChI:   InChI=1/C26H27NO3/c1-3-7-20(8-4-1)16-28-24-18-30-25-23(17-29-26(24)25)27-15-19-11-13-22(14-12-19)21-9-5-2-6-10-21/h1-14,23-27H,15-18H2/p+1/t23-,24+,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.514 g/mol  logS: -6.02087  SlogP: 3.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785011  Sterimol/B1: 2.55734  Sterimol/B2: 4.01155  Sterimol/B3: 4.03533
  Sterimol/B4: 9.42854  Sterimol/L: 19.4664 
 
 Surface and Volume Properties
  Accessible surface: 725.139  Positive charged surface: 475.513  Negative charged surface: 245.099  Volume: 413
  Hydrophobic surface: 662.862  Hydrophilic surface: 62.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00035973
ANALYTICONDISCOVERY-ZINC05397166