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PUBCHEM-ZINC02033282

 MMsINC code: MMs02859824
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(CCN(CCc1ccccc1)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C18H22N2O2/c1-20(13-12-16-8-4-2-5-9-16)14-15-22-18(21)19-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -3.39105  SlogP: 3.40957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723096  Sterimol/B1: 2.34545  Sterimol/B2: 2.87715  Sterimol/B3: 4.56027
  Sterimol/B4: 8.75091  Sterimol/L: 17.5208 
 
 Surface and Volume Properties
  Accessible surface: 600.613  Positive charged surface: 402.603  Negative charged surface: 198.01  Volume: 309.875
  Hydrophobic surface: 543.637  Hydrophilic surface: 56.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02859825
PUBCHEM-ZINC02033282