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PUBCHEM-ZINC06764024

 MMsINC code: MMs03857564
Type: Ionized
Formula: C15H19N2O2-
SMILES:   O=C([O-])c1ccc(cc1)\C=N/N1C(CCCC1C)C
InChI:   InChI=1/C15H20N2O2/c1-11-4-3-5-12(2)17(11)16-10-13-6-8-14(9-7-13)15(18)19/h6-12H,3-5H2,1-2H3,(H,18,19)/p-1/b16-10-/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -2.89705  SlogP: 1.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141259  Sterimol/B1: 2.28711  Sterimol/B2: 3.93356  Sterimol/B3: 4.28724
  Sterimol/B4: 7.1586  Sterimol/L: 14.7505 
 
 Surface and Volume Properties
  Accessible surface: 484.483  Positive charged surface: 308.629  Negative charged surface: 175.854  Volume: 266.875
  Hydrophobic surface: 347.364  Hydrophilic surface: 137.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03857563
PUBCHEM-ZINC06764024