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IBS-ZINC02213290

 MMsINC code: MMs01804730
Type: Neutral
Formula: C21H20N4O
SMILES:   O=C1N(CC(C)C)C(=Nc2n(ncc12)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N4O/c1-15(2)14-24-19(16-9-5-3-6-10-16)23-20-18(21(24)26)13-22-25(20)17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -5.04928  SlogP: 4.0624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921039  Sterimol/B1: 2.42501  Sterimol/B2: 5.34056  Sterimol/B3: 5.6005
  Sterimol/B4: 6.36896  Sterimol/L: 15.1544 
 
 Surface and Volume Properties
  Accessible surface: 589.816  Positive charged surface: 350.038  Negative charged surface: 239.777  Volume: 337.75
  Hydrophobic surface: 506.216  Hydrophilic surface: 83.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.