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PUBCHEM-ZINC06252809

 MMsINC code: MMs03640105
Type: Neutral
Formula: C20H22N6O3
SMILES:   OCC(NC(=O)c1[nH]c2c(c1)cccc2)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H22N6O3/c27-13-17(24-18(28)16-12-14-4-1-2-5-15(14)23-16)19(29)25-8-10-26(11-9-25)20-21-6-3-7-22-20/h1-7,12,17,23,27H,8-11,13H2,(H,24,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.435 g/mol  logS: -3.21306  SlogP: 0.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781122  Sterimol/B1: 3.06781  Sterimol/B2: 3.83514  Sterimol/B3: 4.48892
  Sterimol/B4: 7.70782  Sterimol/L: 20.1081 
 
 Surface and Volume Properties
  Accessible surface: 671.093  Positive charged surface: 468.584  Negative charged surface: 196.689  Volume: 365.875
  Hydrophobic surface: 507.597  Hydrophilic surface: 163.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.