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PUBCHEM-ZINC02017370

 MMsINC code: MMs02853170
Type: Neutral
Formula: C17H24N2O3
SMILES:   O(C)c1cc2c(n(C)c(CCN(C)C)c2C(OCC)=O)cc1
InChI:   InChI=1/C17H24N2O3/c1-6-22-17(20)16-13-11-12(21-5)7-8-14(13)19(4)15(16)9-10-18(2)3/h7-8,11H,6,9-10H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.41395  SlogP: 2.82687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700306  Sterimol/B1: 2.45707  Sterimol/B2: 2.92708  Sterimol/B3: 4.66953
  Sterimol/B4: 9.93114  Sterimol/L: 16.1383 
 
 Surface and Volume Properties
  Accessible surface: 581.436  Positive charged surface: 451.414  Negative charged surface: 124.269  Volume: 313.5
  Hydrophobic surface: 509.663  Hydrophilic surface: 71.773
 
 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


MMs02853171
PUBCHEM-ZINC02017370