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PUBCHEM-ZINC03687067

 MMsINC code: MMs03041818
Type: Neutral
Formula: C26H28N2O
SMILES:   O(c1cc(ccc1)-c1[nH]c2c(cc(cc2)CC)c1CCCCN)c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-2-19-14-15-25-24(17-19)23(13-6-7-16-27)26(28-25)20-9-8-12-22(18-20)29-21-10-4-3-5-11-21/h3-5,8-12,14-15,17-18,28H,2,6-7,13,16,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.97174  SlogP: 6.47094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809875  Sterimol/B1: 2.92775  Sterimol/B2: 3.6173  Sterimol/B3: 5.51248
  Sterimol/B4: 10.1378  Sterimol/L: 18.338 
 
 Surface and Volume Properties
  Accessible surface: 727.312  Positive charged surface: 474.397  Negative charged surface: 247.806  Volume: 404.875
  Hydrophobic surface: 615.49  Hydrophilic surface: 111.822
 
 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


MMs03041819
PUBCHEM-ZINC03687067