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PUBCHEM-ZINC06865014

 MMsINC code: MMs03883149
Type: Neutral
Formula: C20H21N7O3
SMILES:   OCC(NC(=O)c1nc2c(nc1)cccc2)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H21N7O3/c28-13-17(25-18(29)16-12-23-14-4-1-2-5-15(14)24-16)19(30)26-8-10-27(11-9-26)20-21-6-3-7-22-20/h1-7,12,17,28H,8-11,13H2,(H,25,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.434 g/mol  logS: -2.22236  SlogP: -0.1407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857473  Sterimol/B1: 3.31381  Sterimol/B2: 4.02611  Sterimol/B3: 4.93099
  Sterimol/B4: 7.5082  Sterimol/L: 20.2242 
 
 Surface and Volume Properties
  Accessible surface: 680.067  Positive charged surface: 500.065  Negative charged surface: 180.002  Volume: 370.75
  Hydrophobic surface: 493.284  Hydrophilic surface: 186.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.