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NCID-ZINC01609171

 MMsINC code: MMs02260443
Type: Neutral
Formula: C20H26N2O2
SMILES:   Oc1ccc(cc1CN1CCN(CC1)Cc1cc(ccc1O)C)C
InChI:   InChI=1/C20H26N2O2/c1-15-3-5-19(23)17(11-15)13-21-7-9-22(10-8-21)14-18-12-16(2)4-6-20(18)24/h3-6,11-12,23-24H,7-10,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.2949  SlogP: 3.56524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110163  Sterimol/B1: 2.33589  Sterimol/B2: 2.76379  Sterimol/B3: 5.08654
  Sterimol/B4: 8.00231  Sterimol/L: 14.8816 
 
 Surface and Volume Properties
  Accessible surface: 610.781  Positive charged surface: 437.693  Negative charged surface: 173.088  Volume: 336.5
  Hydrophobic surface: 522.378  Hydrophilic surface: 88.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02260444
NCID-ZINC01609171