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PUBCHEM-ZINC02029210

 MMsINC code: MMs02858442
Type: Neutral
Formula: C20H25NO2
SMILES:   O(CC(N(CC)CC)C)c1ccccc1C(=O)c1ccccc1
InChI:   InChI=1/C20H25NO2/c1-4-21(5-2)16(3)15-23-19-14-10-9-13-18(19)20(22)17-11-7-6-8-12-17/h6-14,16H,4-5,15H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.38759  SlogP: 4.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269953  Sterimol/B1: 4.10619  Sterimol/B2: 4.57732  Sterimol/B3: 5.37271
  Sterimol/B4: 6.6346  Sterimol/L: 12.9508 
 
 Surface and Volume Properties
  Accessible surface: 555.222  Positive charged surface: 352.758  Negative charged surface: 202.464  Volume: 329.75
  Hydrophobic surface: 475.515  Hydrophilic surface: 79.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02858443
PUBCHEM-ZINC02029210