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CHEMBLOCK-ZINC00034176

 MMsINC code: MMs00486523
Type: Neutral
Formula: C18H22N2O2
SMILES:   OCC(NCc1ccccc1)CC(=O)NCc1ccccc1
InChI:   InChI=1/C18H22N2O2/c21-14-17(19-12-15-7-3-1-4-8-15)11-18(22)20-13-16-9-5-2-6-10-16/h1-10,17,19,21H,11-14H2,(H,20,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.74523  SlogP: 2.3764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647998  Sterimol/B1: 2.58043  Sterimol/B2: 3.25464  Sterimol/B3: 3.7922
  Sterimol/B4: 8.56272  Sterimol/L: 17.2659 
 
 Surface and Volume Properties
  Accessible surface: 596.898  Positive charged surface: 388.265  Negative charged surface: 208.633  Volume: 309.625
  Hydrophobic surface: 498.278  Hydrophilic surface: 98.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00486524
CHEMBLOCK-ZINC00034176