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CHEMDIV-ZINC06816563

 MMsINC code: MMs01040305
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(CC)c1ccccc1NC(=O)c1nnn(-c2c(cccc2C)C)c1C
InChI:   InChI=1/C20H22N4O2/c1-5-26-17-12-7-6-11-16(17)21-20(25)18-15(4)24(23-22-18)19-13(2)9-8-10-14(19)3/h6-12H,5H2,1-4H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -4.19388  SlogP: 3.84356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863171  Sterimol/B1: 1.969  Sterimol/B2: 4.15735  Sterimol/B3: 5.06164
  Sterimol/B4: 8.74243  Sterimol/L: 17.335 
 
 Surface and Volume Properties
  Accessible surface: 628.369  Positive charged surface: 383.6  Negative charged surface: 244.769  Volume: 345.375
  Hydrophobic surface: 533.744  Hydrophilic surface: 94.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.