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PUBCHEM-ZINC03689674

 MMsINC code: MMs03043223
Type: Neutral
Formula: C25H26N2O2
SMILES:   O(c1cc2c([nH]c(-c3ccccc3OC)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-28-24-13-6-5-12-21(24)25-20(11-7-8-16-26)22-17-19(14-15-23(22)27-25)29-18-9-3-2-4-10-18/h2-6,9-10,12-15,17,27H,7-8,11,16,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8573 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: 0.136158  Sterimol/B1: 2.44131  Sterimol/B2: 4.90803  Sterimol/B3: 7.38677
  Sterimol/B4: 8.63993  Sterimol/L: 17.3694 
 
 Surface and Volume Properties
  Accessible surface: 709.26  Positive charged surface: 481.715  Negative charged surface: 223.925  Volume: 394.625
  Hydrophobic surface: 617.647  Hydrophilic surface: 91.613
 
 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


MMs03043224
PUBCHEM-ZINC03689674