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PUBCHEM-ZINC05853363

 MMsINC code: MMs03418154
Type: Neutral
Formula: C21H27N5O3
SMILES:   O(C)c1c(OC)cc(N(CC2Cc3c(nc(nc3N)N)CC2)CC#C)cc1OC
InChI:   InChI=1/C21H27N5O3/c1-5-8-26(14-10-17(27-2)19(29-4)18(11-14)28-3)12-13-6-7-16-15(9-13)20(22)25-21(23)24-16/h1,10-11,13H,6-9,12H2,2-4H3,(H4,22,23,24,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -4.08396  SlogP: 1.91145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219805  Sterimol/B1: 2.94685  Sterimol/B2: 3.29545  Sterimol/B3: 6.74414
  Sterimol/B4: 8.75523  Sterimol/L: 16.0272 
 
 Surface and Volume Properties
  Accessible surface: 684.843  Positive charged surface: 525.994  Negative charged surface: 158.85  Volume: 388.625
  Hydrophobic surface: 473.529  Hydrophilic surface: 211.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.