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PUBCHEM-ZINC03689711

 MMsINC code: MMs03043239
Type: Neutral
Formula: C26H28N2O
SMILES:   O(c1cc2c([nH]c(-c3ccc(cc3C)C)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-18-11-13-22(19(2)16-18)26-23(10-6-7-15-27)24-17-21(12-14-25(24)28-26)29-20-8-4-3-5-9-20/h3-5,8-9,11-14,16-17,28H,6-7,10,15,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.93044  SlogP: 6.52541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966582  Sterimol/B1: 3.45933  Sterimol/B2: 5.10092  Sterimol/B3: 5.79305
  Sterimol/B4: 7.7127  Sterimol/L: 18.4379 
 
 Surface and Volume Properties
  Accessible surface: 709.857  Positive charged surface: 463.201  Negative charged surface: 243.822  Volume: 402.5
  Hydrophobic surface: 621.868  Hydrophilic surface: 87.989
 
 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


MMs03043240
PUBCHEM-ZINC03689711