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MAYBRIDGE-ZINC01031880

 MMsINC code: MMs02149672
Type: Neutral
Formula: C19H20N4O3
SMILES:   o1nc(cc1C)-c1n(nc(C)c1C(=O)N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C19H20N4O3/c1-13-12-16(21-26-13)18-17(19(24)22-8-10-25-11-9-22)14(2)20-23(18)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.50752  SlogP: 2.61654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106213  Sterimol/B1: 2.45458  Sterimol/B2: 4.07236  Sterimol/B3: 4.41538
  Sterimol/B4: 9.38138  Sterimol/L: 15.3181 
 
 Surface and Volume Properties
  Accessible surface: 583.867  Positive charged surface: 359.501  Negative charged surface: 224.366  Volume: 331
  Hydrophobic surface: 519.095  Hydrophilic surface: 64.772
 
 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.