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IBS-ZINC02416912

 MMsINC code: MMs01857109
Type: Neutral
Formula: C21H20N4O2
SMILES:   O1CCCC1Cn1c2nc3c(nc2nc1-c1cc(OC)ccc1)cccc3
InChI:   InChI=1/C21H20N4O2/c1-26-15-7-4-6-14(12-15)20-24-19-21(25(20)13-16-8-5-11-27-16)23-18-10-3-2-9-17(18)22-19/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -6.90297  SlogP: 4.1005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035379  Sterimol/B1: 3.40025  Sterimol/B2: 3.51765  Sterimol/B3: 5.6383
  Sterimol/B4: 6.50199  Sterimol/L: 17.2551 
 
 Surface and Volume Properties
  Accessible surface: 611.401  Positive charged surface: 433.244  Negative charged surface: 178.156  Volume: 344.5
  Hydrophobic surface: 543.406  Hydrophilic surface: 67.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.