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MAYBRIDGE-ZINC01034928

 MMsINC code: MMs02151066
Type: Neutral
Formula: C16H20N4O3
SMILES:   o1nc(C)c(NC(=O)Nc2ccccc2N2CCOCC2)c1C
InChI:   InChI=1/C16H20N4O3/c1-11-15(12(2)23-19-11)18-16(21)17-13-5-3-4-6-14(13)20-7-9-22-10-8-20/h3-6H,7-10H2,1-2H3,(H2,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.361 g/mol  logS: -2.74407  SlogP: 2.77204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125541  Sterimol/B1: 2.53216  Sterimol/B2: 4.17652  Sterimol/B3: 5.10627
  Sterimol/B4: 6.33959  Sterimol/L: 13.7135 
 
 Surface and Volume Properties
  Accessible surface: 564.697  Positive charged surface: 387.796  Negative charged surface: 176.901  Volume: 296.75
  Hydrophobic surface: 477.613  Hydrophilic surface: 87.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.