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CHEMBRIDGE-ZINC04841260

 MMsINC code: MMs00798435
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(CC=C)c1cc(ccc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C15H20N2O2/c1-3-11-19-14-6-4-5-13(12-14)15(18)17-9-7-16(2)8-10-17/h3-6,12H,1,7-11H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.01836  SlogP: 1.639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704405  Sterimol/B1: 2.45779  Sterimol/B2: 2.62469  Sterimol/B3: 4.52483
  Sterimol/B4: 7.09528  Sterimol/L: 15.1908 
 
 Surface and Volume Properties
  Accessible surface: 523.727  Positive charged surface: 377.499  Negative charged surface: 146.228  Volume: 267.5
  Hydrophobic surface: 418.904  Hydrophilic surface: 104.823
 
 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


MMs00798436
CHEMBRIDGE-ZINC04841260