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PUBCHEM-ZINC05487020

 MMsINC code: MMs03283399
Type: Neutral
Formula: C21H18N6O
SMILES:   OC(n1nnc2c1cccc2)CC(n1nnc2c1cccc2)c1ccccc1
InChI:   InChI=1/C21H18N6O/c28-21(27-19-13-7-5-11-17(19)23-25-27)14-20(15-8-2-1-3-9-15)26-18-12-6-4-10-16(18)22-24-26/h1-13,20-21,28H,14H2/t20-,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.416 g/mol  logS: -4.15866  SlogP: 3.5376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12092  Sterimol/B1: 2.51147  Sterimol/B2: 4.02421  Sterimol/B3: 4.42389
  Sterimol/B4: 9.19144  Sterimol/L: 17.1953 
 
 Surface and Volume Properties
  Accessible surface: 613.307  Positive charged surface: 297.409  Negative charged surface: 315.898  Volume: 350.125
  Hydrophobic surface: 474.255  Hydrophilic surface: 139.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.