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PUBCHEM-ZINC06252812

 MMsINC code: MMs03640109
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.163 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: 0.0755427  Sterimol/B1: 2.97671  Sterimol/B2: 3.82162  Sterimol/B3: 4.49804
  Sterimol/B4: 7.48064  Sterimol/L: 20.4615 
 
 Surface and Volume Properties
  Accessible surface: 667.024  Positive charged surface: 469.491  Negative charged surface: 192.267  Volume: 364
  Hydrophobic surface: 500.045  Hydrophilic surface: 166.979
 
 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.