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IBS-ZINC02231356

 MMsINC code: MMs01810462
Type: Neutral
Formula: C21H28N4O2
SMILES:   o1c2c(ncnc2NCCCOC(C)C)c2c3c(CCC3)c(nc12)C(C)C
InChI:   InChI=1/C21H28N4O2/c1-12(2)17-15-8-5-7-14(15)16-18-19(27-21(16)25-17)20(24-11-23-18)22-9-6-10-26-13(3)4/h11-13H,5-10H2,1-4H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -5.92596  SlogP: 4.61004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258131  Sterimol/B1: 2.3015  Sterimol/B2: 2.39365  Sterimol/B3: 4.85302
  Sterimol/B4: 9.0717  Sterimol/L: 19.8874 
 
 Surface and Volume Properties
  Accessible surface: 700.931  Positive charged surface: 543.197  Negative charged surface: 152.199  Volume: 373.625
  Hydrophobic surface: 494.621  Hydrophilic surface: 206.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.