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PUBCHEM-ZINC03686961

 MMsINC code: MMs03041742
Type: Neutral
Formula: C25H26N2O2
SMILES:   O(c1ccccc1-c1[nH]c2c(cc(OC)cc2)c1CCCCN)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-28-19-14-15-23-22(17-19)20(11-7-8-16-26)25(27-23)21-12-5-6-13-24(21)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)=89.3841 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: 0.257779  Sterimol/B1: 3.09257  Sterimol/B2: 3.57537  Sterimol/B3: 7.46008
  Sterimol/B4: 10.162  Sterimol/L: 16.6742 
 
 Surface and Volume Properties
  Accessible surface: 708.649  Positive charged surface: 478.039  Negative charged surface: 225.235  Volume: 396.5
  Hydrophobic surface: 609.505  Hydrophilic surface: 99.144
 
 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


MMs03041743
PUBCHEM-ZINC03686961