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PUBCHEM-ZINC05890775

 MMsINC code: MMs03431575
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9393 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: 0.0367536  Sterimol/B1: 2.34622  Sterimol/B2: 4.12943  Sterimol/B3: 4.70179
  Sterimol/B4: 7.27072  Sterimol/L: 19.2546 
 
 Surface and Volume Properties
  Accessible surface: 643.791  Positive charged surface: 544.489  Negative charged surface: 99.302  Volume: 352.375
  Hydrophobic surface: 388.437  Hydrophilic surface: 255.354
 
 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.