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CHEMSTAR-ZINC03093127

 MMsINC code: MMs01083052
Type: Neutral
Formula: C18H24N2O3
SMILES:   O1c2cc(N(CC)CC)ccc2C=C(CN2CCOCC2)C1=O
InChI:   InChI=1/C18H24N2O3/c1-3-20(4-2)16-6-5-14-11-15(18(21)23-17(14)12-16)13-19-7-9-22-10-8-19/h5-6,11-12H,3-4,7-10,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -3.55179  SlogP: 2.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725459  Sterimol/B1: 2.30922  Sterimol/B2: 2.72352  Sterimol/B3: 5.02037
  Sterimol/B4: 6.47295  Sterimol/L: 16.5414 
 
 Surface and Volume Properties
  Accessible surface: 566.803  Positive charged surface: 424.636  Negative charged surface: 142.167  Volume: 316.5
  Hydrophobic surface: 445.386  Hydrophilic surface: 121.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01083053
CHEMSTAR-ZINC03093127