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PUBCHEM-ZINC03689690

 MMsINC code: MMs03043229
Type: Neutral
Formula: C25H26N2O2
SMILES:   O(c1cc2c([nH]c(-c3cc(OC)ccc3)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-28-20-11-7-8-18(16-20)25-22(12-5-6-15-26)23-17-21(13-14-24(23)27-25)29-19-9-3-2-4-10-19/h2-4,7-11,13-14,16-17,27H,5-6,12,15,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -6.03298  SlogP: 5.91717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860043  Sterimol/B1: 2.4052  Sterimol/B2: 5.26872  Sterimol/B3: 5.56825
  Sterimol/B4: 8.38346  Sterimol/L: 18.6139 
 
 Surface and Volume Properties
  Accessible surface: 702.387  Positive charged surface: 473.42  Negative charged surface: 225.155  Volume: 395.375
  Hydrophobic surface: 602.533  Hydrophilic surface: 99.854
 
 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


MMs03043230
PUBCHEM-ZINC03689690