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CHEMDIV-ZINC00426383

MMsINC code: MMs00851556

Type: Neutral
Formula: C21H21N5
SMILES:   n1cnc2n(ncc2c1Nc1cc(ccc1C)C)-c1ccc(cc1C)C
InChI:   InChI=1/C21H21N5/c1-13-6-8-19(16(4)9-13)26-21-17(11-24-26)20(22-12-23-21)25-18-10-14(2)5-7-15(18)3/h5-12H,1-4H3,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.434 g/mol  logS: -6.25319  SlogP: 4.79278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432599  Sterimol/B1: 2.98914  Sterimol/B2: 3.85944  Sterimol/B3: 4.43349
  Sterimol/B4: 5.90916  Sterimol/L: 18.4121 
 
 Surface and Volume Properties
  Accessible surface: 620.381  Positive charged surface: 403.996  Negative charged surface: 211.201  Volume: 344.375
  Hydrophobic surface: 560.701  Hydrophilic surface: 59.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.