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PUBCHEM-ZINC04868201

 MMsINC code: MMs03179956
Type: Neutral
Formula: C17H24N2O3
SMILES:   OC(=O)CC1(CCCC1)CC(=O)N(Cc1ccncc1)CC
InChI:   InChI=1/C17H24N2O3/c1-2-19(13-14-5-9-18-10-6-14)15(20)11-17(12-16(21)22)7-3-4-8-17/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.41438  SlogP: 3.1217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171388  Sterimol/B1: 2.10636  Sterimol/B2: 3.29215  Sterimol/B3: 4.37311
  Sterimol/B4: 8.84333  Sterimol/L: 14.3021 
 
 Surface and Volume Properties
  Accessible surface: 539.965  Positive charged surface: 399.37  Negative charged surface: 140.594  Volume: 305.25
  Hydrophobic surface: 408.026  Hydrophilic surface: 131.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03179957
PUBCHEM-ZINC04868201