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PUBCHEM-ZINC05890411

 MMsINC code: MMs03431388
Type: Neutral
Formula: C18H26N6O3
SMILES:   O(C)c1c(OC)cc(NCC2CNc3nc(nc(N)c3C2C)N)cc1OC
InChI:   InChI=1/C18H26N6O3/c1-9-10(8-22-17-14(9)16(19)23-18(20)24-17)7-21-11-5-12(25-2)15(27-4)13(6-11)26-3/h5-6,9-10,21H,7-8H2,1-4H3,(H5,19,20,22,23,24)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.445 g/mol  logS: -3.26758  SlogP: 1.9241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326768  Sterimol/B1: 2.45156  Sterimol/B2: 4.02997  Sterimol/B3: 4.21554
  Sterimol/B4: 7.3187  Sterimol/L: 19.2591 
 
 Surface and Volume Properties
  Accessible surface: 648.667  Positive charged surface: 542.851  Negative charged surface: 105.816  Volume: 353.25
  Hydrophobic surface: 387.124  Hydrophilic surface: 261.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.