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PUBCHEM-ZINC03689834

 MMsINC code: MMs03043285
Type: Neutral
Formula: C26H26N2O2
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(cc(cc2)-c2ccccc2)c1CCCCN
InChI:   InChI=1/C26H26N2O2/c27-13-5-4-8-21-22-16-19(18-6-2-1-3-7-18)9-11-23(22)28-26(21)20-10-12-24-25(17-20)30-15-14-29-24/h1-3,6-7,9-12,16-17,28H,4-5,8,13-15,27H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -6.87587  SlogP: 5.55447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613844  Sterimol/B1: 3.30809  Sterimol/B2: 4.62831  Sterimol/B3: 6.11674
  Sterimol/B4: 6.91105  Sterimol/L: 19.6647 
 
 Surface and Volume Properties
  Accessible surface: 716.356  Positive charged surface: 472.637  Negative charged surface: 228.191  Volume: 402.125
  Hydrophobic surface: 606.669  Hydrophilic surface: 109.687
 
 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: 0
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Ions/Tautomers related molecules


MMs03043286
PUBCHEM-ZINC03689834