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PUBCHEM-ZINC03814970

 MMsINC code: MMs03077130
Type: Neutral
Formula: C21H23N7O2
SMILES:   O(C)c1cc(-n2cccc2)c(OC)cc1NCc1cnc2nc(nc(N)c2c1C)N
InChI:   InChI=1/C21H23N7O2/c1-12-13(11-25-20-18(12)19(22)26-21(23)27-20)10-24-14-8-17(30-3)15(9-16(14)29-2)28-6-4-5-7-28/h4-9,11,24H,10H2,1-3H3,(H4,22,23,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.462 g/mol  logS: -4.76823  SlogP: 3.18402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697318  Sterimol/B1: 2.59322  Sterimol/B2: 5.59022  Sterimol/B3: 5.86848
  Sterimol/B4: 6.10443  Sterimol/L: 20.2992 
 
 Surface and Volume Properties
  Accessible surface: 683.796  Positive charged surface: 498.455  Negative charged surface: 179.089  Volume: 380.25
  Hydrophobic surface: 437.322  Hydrophilic surface: 246.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.