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CHEMDIV-ZINC00204873

 MMsINC code: MMs00839248
Type: Neutral
Formula: C17H24N2O3
SMILES:   OC(=O)CCCC(=O)N1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C17H24N2O3/c1-13-5-3-6-15(14(13)2)18-9-11-19(12-10-18)16(20)7-4-8-17(21)22/h3,5-6H,4,7-12H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.12355  SlogP: 2.20694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628172  Sterimol/B1: 2.56581  Sterimol/B2: 3.49338  Sterimol/B3: 4.79033
  Sterimol/B4: 5.22439  Sterimol/L: 19.0622 
 
 Surface and Volume Properties
  Accessible surface: 569.702  Positive charged surface: 397.748  Negative charged surface: 171.954  Volume: 306
  Hydrophobic surface: 431.468  Hydrophilic surface: 138.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00839249
CHEMDIV-ZINC00204873