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PUBCHEM-ZINC03686177

 MMsINC code: MMs03041522
Type: Neutral
Formula: C26H28N2O
SMILES:   O(c1cc(ccc1)-c1[nH]c2c(c1CCCCN)c(ccc2C)C)c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-18-14-15-19(2)25-24(18)23(13-6-7-16-27)26(28-25)20-9-8-12-22(17-20)29-21-10-4-3-5-11-21/h3-5,8-12,14-15,17,28H,6-7,13,16,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.61699  SlogP: 6.52541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214109  Sterimol/B1: 4.50907  Sterimol/B2: 6.04842  Sterimol/B3: 6.32569
  Sterimol/B4: 7.71279  Sterimol/L: 15.7125 
 
 Surface and Volume Properties
  Accessible surface: 683.267  Positive charged surface: 432.268  Negative charged surface: 246.561  Volume: 404.75
  Hydrophobic surface: 601.439  Hydrophilic surface: 81.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03041523
PUBCHEM-ZINC03686177