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PUBCHEM-ZINC01854961

 MMsINC code: MMs02827834
Type: Neutral
Formula: C17H22N2O3
SMILES:   O(C(=O)c1[nH]c2c(cc(cc2)C(=O)C)c1CCN(C)C)CC
InChI:   InChI=1/C17H22N2O3/c1-5-22-17(21)16-13(8-9-19(3)4)14-10-12(11(2)20)6-7-15(14)18-16/h6-7,10,18H,5,8-9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -2.78183  SlogP: 2.65127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570913  Sterimol/B1: 3.17037  Sterimol/B2: 3.25815  Sterimol/B3: 3.3437
  Sterimol/B4: 9.29479  Sterimol/L: 15.7609 
 
 Surface and Volume Properties
  Accessible surface: 576.391  Positive charged surface: 420.061  Negative charged surface: 152.327  Volume: 305
  Hydrophobic surface: 461.073  Hydrophilic surface: 115.318
 
 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


MMs02827835
PUBCHEM-ZINC01854961