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PUBCHEM-ZINC05851021

 MMsINC code: MMs03416749
Type: Neutral
Formula: C22H26N6O3
SMILES:   O(C)c1c2[nH]c(nc2c(OC)cc1-c1[nH]c2cc(N3CCN(CC3)C)ccc2n1)CO
InChI:   InChI=1/C22H26N6O3/c1-27-6-8-28(9-7-27)13-4-5-15-16(10-13)24-22(23-15)14-11-17(30-2)19-20(21(14)31-3)26-18(12-29)25-19/h4-5,10-11,29H,6-9,12H2,1-3H3,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.489 g/mol  logS: -4.58768  SlogP: 2.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141473  Sterimol/B1: 2.7429  Sterimol/B2: 3.35261  Sterimol/B3: 5.72601
  Sterimol/B4: 6.25387  Sterimol/L: 21.809 
 
 Surface and Volume Properties
  Accessible surface: 711.365  Positive charged surface: 585.167  Negative charged surface: 126.198  Volume: 396.625
  Hydrophobic surface: 555.064  Hydrophilic surface: 156.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs03416750
PUBCHEM-ZINC05851021