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IBS-ZINC05207574

 MMsINC code: MMs01930566
Type: Neutral
Formula: C22H22N6O2
SMILES:   O=C1N(N=Nc2c1cccc2)CC1CCC(CC1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H22N6O2/c29-20(25-22-23-18-7-3-4-8-19(18)24-22)15-11-9-14(10-12-15)13-28-21(30)16-5-1-2-6-17(16)26-27-28/h1-8,14-15H,9-13H2,(H2,23,24,25,29)/t14-,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.458 g/mol  logS: -5.56132  SlogP: 4.4625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450376  Sterimol/B1: 2.33936  Sterimol/B2: 3.1128  Sterimol/B3: 4.53829
  Sterimol/B4: 8.33111  Sterimol/L: 20.1945 
 
 Surface and Volume Properties
  Accessible surface: 667.923  Positive charged surface: 402.427  Negative charged surface: 265.496  Volume: 373.375
  Hydrophobic surface: 555.538  Hydrophilic surface: 112.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.