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COMGENEX-ZINC06800869

 MMsINC code: MMs01210174
Type: Neutral
Formula: C17H21N2O3-
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)[O-])c2CC)cc1
InChI:   InChI=1/C17H22N2O3/c1-5-15-16(17(20)21)14(10-11(2)3)18-19(15)12-6-8-13(22-4)9-7-12/h6-9,11H,5,10H2,1-4H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -3.87978  SlogP: 2.00524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712206  Sterimol/B1: 2.41069  Sterimol/B2: 2.48281  Sterimol/B3: 4.2789
  Sterimol/B4: 8.10645  Sterimol/L: 15.9194 
 
 Surface and Volume Properties
  Accessible surface: 560.548  Positive charged surface: 373.223  Negative charged surface: 187.325  Volume: 302.875
  Hydrophobic surface: 418.264  Hydrophilic surface: 142.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01210175
COMGENEX-ZINC06800869