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PUBCHEM-ZINC03687361

 MMsINC code: MMs03041988
Type: Neutral
Formula: C26H28N2O2
SMILES:   O(c1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CCCCN)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-2-29-20-15-16-24-23(18-20)21(12-8-9-17-27)26(28-24)22-13-6-7-14-25(22)30-19-10-4-3-5-11-19/h3-7,10-11,13-16,18,28H,2,8-9,12,17,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.36019  SlogP: 6.30727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218991  Sterimol/B1: 3.76444  Sterimol/B2: 4.47236  Sterimol/B3: 7.4192
  Sterimol/B4: 9.28456  Sterimol/L: 17.6857 
 
 Surface and Volume Properties
  Accessible surface: 740.639  Positive charged surface: 495.07  Negative charged surface: 240.432  Volume: 413.875
  Hydrophobic surface: 621.338  Hydrophilic surface: 119.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03041989
PUBCHEM-ZINC03687361