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PUBCHEM-ZINC05765307

 MMsINC code: MMs03378885
Type: Neutral
Formula: C16H24N2O2
SMILES:   O(Cc1cc(ccc1C)C)C(=O)NCCN1CCCC1
InChI:   InChI=1/C16H24N2O2/c1-13-5-6-14(2)15(11-13)12-20-16(19)17-7-10-18-8-3-4-9-18/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -3.00594  SlogP: 2.89184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220045  Sterimol/B1: 1.969  Sterimol/B2: 2.97975  Sterimol/B3: 3.46564
  Sterimol/B4: 7.7371  Sterimol/L: 17.7171 
 
 Surface and Volume Properties
  Accessible surface: 581.126  Positive charged surface: 423.182  Negative charged surface: 157.945  Volume: 292.5
  Hydrophobic surface: 515.917  Hydrophilic surface: 65.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03378886
PUBCHEM-ZINC05765307