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COMGENEX-ZINC06771488

 MMsINC code: MMs01204432
Type: Tautomer
Formula: C16H20N2O3
SMILES:   O(C)c1ccc(-n2nc(CCC)c(C(O)=O)c2CC)cc1
InChI:   InChI=1/C16H20N2O3/c1-4-6-13-15(16(19)20)14(5-2)18(17-13)11-7-9-12(21-3)10-8-11/h7-10H,4-6H2,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -3.10411  SlogP: 3.09394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708524  Sterimol/B1: 2.34058  Sterimol/B2: 3.12377  Sterimol/B3: 3.52131
  Sterimol/B4: 7.65566  Sterimol/L: 16.0374 
 
 Surface and Volume Properties
  Accessible surface: 546.563  Positive charged surface: 372.671  Negative charged surface: 173.892  Volume: 287.25
  Hydrophobic surface: 401.11  Hydrophilic surface: 145.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs01204431
COMGENEX-ZINC06771488