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IFLAB-ZINC02457525

 MMsINC code: MMs01990633
Type: Neutral
Formula: C17H24N2O3
SMILES:   OC(=O)CCC(=O)N1CCN(CC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C17H24N2O3/c1-13(2)14-3-5-15(6-4-14)18-9-11-19(12-10-18)16(20)7-8-17(21)22/h3-6,13H,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)=109.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.79175  SlogP: 2.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606234  Sterimol/B1: 3.79597  Sterimol/B2: 3.79843  Sterimol/B3: 3.83495
  Sterimol/B4: 4.4372  Sterimol/L: 18.8299 
 
 Surface and Volume Properties
  Accessible surface: 575.897  Positive charged surface: 406.853  Negative charged surface: 169.044  Volume: 305.5
  Hydrophobic surface: 395.724  Hydrophilic surface: 180.173
 
 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


MMs01990634
IFLAB-ZINC02457525