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CHEMDIV-ZINC03626147

 MMsINC code: MMs00911971
Type: Neutral
Formula: C18H28N2O3
SMILES:   O1CCN(CC1)C(C(=O)NCCCOCC)c1ccc(cc1)C
InChI:   InChI=1/C18H28N2O3/c1-3-22-12-4-9-19-18(21)17(20-10-13-23-14-11-20)16-7-5-15(2)6-8-16/h5-8,17H,3-4,9-14H2,1-2H3,(H,19,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.86592  SlogP: 2.00662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573394  Sterimol/B1: 3.10547  Sterimol/B2: 4.1597  Sterimol/B3: 6.44116
  Sterimol/B4: 6.93808  Sterimol/L: 17.8324 
 
 Surface and Volume Properties
  Accessible surface: 636.386  Positive charged surface: 496.703  Negative charged surface: 139.683  Volume: 333.25
  Hydrophobic surface: 564.476  Hydrophilic surface: 71.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00911972
CHEMDIV-ZINC03626147