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PUBCHEM-ZINC03748209

 MMsINC code: MMs03068722
Type: Ionized
Formula: C14H15N2O2-
SMILES:   O=C([O-])c1[nH]nc(c1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C14H16N2O2/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(14(17)18)16-15-12/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.286 g/mol  logS: -4.61845  SlogP: 1.63867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468689  Sterimol/B1: 3.17644  Sterimol/B2: 3.18782  Sterimol/B3: 3.75343
  Sterimol/B4: 4.45006  Sterimol/L: 16.2525 
 
 Surface and Volume Properties
  Accessible surface: 477.015  Positive charged surface: 270.21  Negative charged surface: 206.805  Volume: 242.875
  Hydrophobic surface: 284.675  Hydrophilic surface: 192.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03068721
PUBCHEM-ZINC03748209