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ASINEX-ZINC00300567

 MMsINC code: MMs00113748
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(C)c1cccc(OC)c1C(=O)N1CCN(CC1)C(C)C
InChI:   InChI=1/C16H24N2O3/c1-12(2)17-8-10-18(11-9-17)16(19)15-13(20-3)6-5-7-14(15)21-4/h5-7,12H,8-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -2.22693  SlogP: 1.87  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147367  Sterimol/B1: 1.969  Sterimol/B2: 5.48861  Sterimol/B3: 5.88099
  Sterimol/B4: 6.34867  Sterimol/L: 14.1595 
 
 Surface and Volume Properties
  Accessible surface: 545.569  Positive charged surface: 426.791  Negative charged surface: 118.778  Volume: 294.5
  Hydrophobic surface: 469.56  Hydrophilic surface: 76.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00113749
ASINEX-ZINC00300567