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PUBCHEM-ZINC05978559

 MMsINC code: MMs03473919
Type: Neutral
Formula: C15H22N2O2
SMILES:   OC(=O)C1N(CCC1)C(CCCC)c1cccnc1
InChI:   InChI=1/C15H22N2O2/c1-2-3-7-13(12-6-4-9-16-11-12)17-10-5-8-14(17)15(18)19/h4,6,9,11,13-14H,2-3,5,7-8,10H2,1H3,(H,18,19)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.10583  SlogP: 2.9574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141624  Sterimol/B1: 3.05992  Sterimol/B2: 3.27012  Sterimol/B3: 4.13556
  Sterimol/B4: 6.71145  Sterimol/L: 13.3339 
 
 Surface and Volume Properties
  Accessible surface: 477.542  Positive charged surface: 363.307  Negative charged surface: 114.235  Volume: 263.5
  Hydrophobic surface: 384.287  Hydrophilic surface: 93.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.