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PUBCHEM-ZINC00155495

 MMsINC code: MMs02635863
Type: Neutral
Formula: C16H21N3O3
SMILES:   O(C)c1ccc(cc1C(C)(C)C)Cn1nnc(c1)C(OC)=O
InChI:   InChI=1/C16H21N3O3/c1-16(2,3)12-8-11(6-7-14(12)21-4)9-19-10-13(17-18-19)15(20)22-5/h6-8,10H,9H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.29425  SlogP: 2.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112543  Sterimol/B1: 2.23124  Sterimol/B2: 4.0401  Sterimol/B3: 4.16778
  Sterimol/B4: 7.56809  Sterimol/L: 16.293 
 
 Surface and Volume Properties
  Accessible surface: 572.885  Positive charged surface: 395.067  Negative charged surface: 177.818  Volume: 299.5
  Hydrophobic surface: 406.83  Hydrophilic surface: 166.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.