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PUBCHEM-ZINC03689677

 MMsINC code: MMs03043225
Type: Neutral
Formula: C25H26N2O2
SMILES:   O(c1cc2c([nH]c(-c3ccc(OC)cc3)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-28-19-12-10-18(11-13-19)25-22(9-5-6-16-26)23-17-21(14-15-24(23)27-25)29-20-7-3-2-4-8-20/h2-4,7-8,10-15,17,27H,5-6,9,16,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9589 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: 0.0706689  Sterimol/B1: 3.27171  Sterimol/B2: 4.35837  Sterimol/B3: 5.29614
  Sterimol/B4: 7.94723  Sterimol/L: 19.7974 
 
 Surface and Volume Properties
  Accessible surface: 710.044  Positive charged surface: 484.895  Negative charged surface: 221.134  Volume: 396.5
  Hydrophobic surface: 610.361  Hydrophilic surface: 99.683
 
 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


MMs03043226
PUBCHEM-ZINC03689677