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IFLAB-ZINC05259300

 MMsINC code: MMs02088192
Type: Neutral
Formula: C22H20N4O3
SMILES:   O1c2cc(ccc2OC1)C(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C22H20N4O3/c27-22(16-5-9-19-20(13-16)29-14-28-19)23-17-6-3-15(4-7-17)18-8-10-21(25-24-18)26-11-1-2-12-26/h3-10,13H,1-2,11-12,14H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.23088  SlogP: 3.7248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126126  Sterimol/B1: 2.87224  Sterimol/B2: 3.23211  Sterimol/B3: 3.31846
  Sterimol/B4: 4.95122  Sterimol/L: 22.8831 
 
 Surface and Volume Properties
  Accessible surface: 663.659  Positive charged surface: 418.287  Negative charged surface: 240.182  Volume: 361.625
  Hydrophobic surface: 515.155  Hydrophilic surface: 148.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.