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NCID-ZINC01685586

 MMsINC code: MMs02318759
Type: Neutral
Formula: C24H24N6O2
SMILES:   O=C(Nc1ccc(cc1)CC(N)=N)c1ccc(cc1)C(=O)Nc1ccc(cc1)CC(N)=N
InChI:   InChI=1/C24H24N6O2/c25-21(26)13-15-1-9-19(10-2-15)29-23(31)17-5-7-18(8-6-17)24(32)30-20-11-3-16(4-12-20)14-22(27)28/h1-12H,13-14H2,(H3,25,26)(H3,27,28)(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.496 g/mol  logS: -6.35356  SlogP: 3.14808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0160303  Sterimol/B1: 2.79073  Sterimol/B2: 3.94414  Sterimol/B3: 4.13331
  Sterimol/B4: 4.59119  Sterimol/L: 26.0636 
 
 Surface and Volume Properties
  Accessible surface: 749.436  Positive charged surface: 462.191  Negative charged surface: 287.245  Volume: 410.375
  Hydrophobic surface: 449.582  Hydrophilic surface: 299.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02318760
NCID-ZINC01685586