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NANOSIN-ZINC00751773

MMsINC code: MMs02193023

Type: Neutral
Formula: C21H20N4O2
SMILES:   O1c2cc(N(CC)CC)ccc2C=C(C1=N)C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C21H20N4O2/c1-3-25(4-2)14-10-9-13-11-16(19(22)27-18(13)12-14)20-23-17-8-6-5-7-15(17)21(26)24-20/h5-12,22H,3-4H2,1-2H3,(H,23,24,26)/b22-19-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.7268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -6.16409  SlogP: 3.75947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161125  Sterimol/B1: 2.18632  Sterimol/B2: 2.3469  Sterimol/B3: 4.00896
  Sterimol/B4: 7.22977  Sterimol/L: 18.305 
 
 Surface and Volume Properties
  Accessible surface: 622.241  Positive charged surface: 392.972  Negative charged surface: 229.269  Volume: 347.75
  Hydrophobic surface: 426.649  Hydrophilic surface: 195.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.