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COMGENEX-ZINC04763008

 MMsINC code: MMs01158757
Type: Ionized
Formula: C20H18N3O3-
SMILES:   O=C(Nc1n(nc(C)c1-c1ccccc1)-c1ccccc1)CCC(=O)[O-]
InChI:   InChI=1/C20H19N3O3/c1-14-19(15-8-4-2-5-9-15)20(21-17(24)12-13-18(25)26)23(22-14)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,21,24)(H,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.382 g/mol  logS: -4.81204  SlogP: 2.31632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970338  Sterimol/B1: 2.1223  Sterimol/B2: 2.86661  Sterimol/B3: 4.44944
  Sterimol/B4: 11.643  Sterimol/L: 14.939 
 
 Surface and Volume Properties
  Accessible surface: 605.185  Positive charged surface: 335.704  Negative charged surface: 269.481  Volume: 335.5
  Hydrophobic surface: 481.858  Hydrophilic surface: 123.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01158756
COMGENEX-ZINC04763008