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CHEMDIV-ZINC06900608

MMsINC code: MMs01058854

Type: Neutral
Formula: C20H22N4O
SMILES:   O=C(NC1CCCCCC1)c1ccc(-n2c3ncccc3nc2)cc1
InChI:   InChI=1/C20H22N4O/c25-20(23-16-6-3-1-2-4-7-16)15-9-11-17(12-10-15)24-14-22-18-8-5-13-21-19(18)24/h5,8-14,16H,1-4,6-7H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.6973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -5.63386  SlogP: 3.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456909  Sterimol/B1: 2.74616  Sterimol/B2: 3.39571  Sterimol/B3: 4.3974
  Sterimol/B4: 6.50245  Sterimol/L: 18.8521 
 
 Surface and Volume Properties
  Accessible surface: 601.36  Positive charged surface: 411.136  Negative charged surface: 190.224  Volume: 332.5
  Hydrophobic surface: 531.836  Hydrophilic surface: 69.524
 
 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.