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CHEMDIV-ZINC04991557

 MMsINC code: MMs00977030
Type: Neutral
Formula: C17H24N2O3
SMILES:   O=C1N(CCC1)c1cc(ccc1)C(=O)NCCCOC(C)C
InChI:   InChI=1/C17H24N2O3/c1-13(2)22-11-5-9-18-17(21)14-6-3-7-15(12-14)19-10-4-8-16(19)20/h3,6-7,12-13H,4-5,8-11H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.85847  SlogP: 2.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190096  Sterimol/B1: 2.49457  Sterimol/B2: 4.14611  Sterimol/B3: 4.50054
  Sterimol/B4: 4.71645  Sterimol/L: 20.4517 
 
 Surface and Volume Properties
  Accessible surface: 607.091  Positive charged surface: 423.143  Negative charged surface: 183.948  Volume: 306.75
  Hydrophobic surface: 478.191  Hydrophilic surface: 128.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.