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PUBCHEM-ZINC00446805

 MMsINC code: MMs02685257
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(\C=C\c1ccc(-n2nncc2C(C)(C)C)cc1)C(C)(C)C
InChI:   InChI=1/C19H25N3O/c1-18(2,3)16-13-20-21-22(16)15-10-7-14(8-11-15)9-12-17(23)19(4,5)6/h7-13H,1-6H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.40115  SlogP: 4.1932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0787239  Sterimol/B1: 2.23218  Sterimol/B2: 3.98395  Sterimol/B3: 4.45097
  Sterimol/B4: 5.66704  Sterimol/L: 16.7626 
 
 Surface and Volume Properties
  Accessible surface: 576.23  Positive charged surface: 344.992  Negative charged surface: 231.238  Volume: 326.875
  Hydrophobic surface: 402.882  Hydrophilic surface: 173.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.