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MAYBRIDGE-ZINC01031883

MMsINC code: MMs02149673

Type: Neutral
Formula: C19H21N5O3
SMILES:   o1nc(cc1C)-c1n(nc(C)c1C(=O)NN1CCOCC1)-c1ccccc1
InChI:   InChI=1/C19H21N5O3/c1-13-12-16(22-27-13)18-17(19(25)21-23-8-10-26-11-9-23)14(2)20-24(18)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,25)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=138.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.409 g/mol  logS: -3.38638  SlogP: 2.12114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475185  Sterimol/B1: 2.32155  Sterimol/B2: 3.09799  Sterimol/B3: 3.83458
  Sterimol/B4: 10.3301  Sterimol/L: 16.8014 
 
 Surface and Volume Properties
  Accessible surface: 618.493  Positive charged surface: 389.674  Negative charged surface: 228.819  Volume: 342.75
  Hydrophobic surface: 540.273  Hydrophilic surface: 78.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.