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PUBCHEM-ZINC03689698

 MMsINC code: MMs03043231
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(c1cc2c([nH]c(-c3cccc(OC)c3OC)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C26H28N2O3/c1-29-24-13-8-12-21(26(24)30-2)25-20(11-6-7-16-27)22-17-19(14-15-23(22)28-25)31-18-9-4-3-5-10-18/h3-5,8-10,12-15,17,28H,6-7,11,16,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -6.08336  SlogP: 5.92577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886336  Sterimol/B1: 4.06416  Sterimol/B2: 4.08581  Sterimol/B3: 4.81569
  Sterimol/B4: 8.71686  Sterimol/L: 19.3677 
 
 Surface and Volume Properties
  Accessible surface: 738.224  Positive charged surface: 526.3  Negative charged surface: 209.987  Volume: 421.25
  Hydrophobic surface: 636.974  Hydrophilic surface: 101.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03043232
PUBCHEM-ZINC03689698