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PUBCHEM-ZINC03688833

 MMsINC code: MMs03042788
Type: Neutral
Formula: C26H28N2O
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3ccc(cc3)C)c2CCCCN)cc1
InChI:   InChI=1/C26H28N2O/c1-19-10-12-21(13-11-19)26-23(9-5-6-16-27)24-17-22(14-15-25(24)28-26)29-18-20-7-3-2-4-8-20/h2-4,7-8,10-15,17,28H,5-6,9,16,18,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.49209  SlogP: 6.27009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489233  Sterimol/B1: 3.53943  Sterimol/B2: 3.79484  Sterimol/B3: 3.95754
  Sterimol/B4: 8.90483  Sterimol/L: 20.5947 
 
 Surface and Volume Properties
  Accessible surface: 732.235  Positive charged surface: 475.724  Negative charged surface: 251.765  Volume: 404.75
  Hydrophobic surface: 634.357  Hydrophilic surface: 97.878
 
 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


MMs03042789
PUBCHEM-ZINC03688833