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IBS-ZINC04817111

 MMsINC code: MMs01898328
Type: Neutral
Formula: C22H23N5O3
SMILES:   O(CC(=O)\N=C(/Nc1ccccc1)\Nc1nc(cc(n1)C)C)c1ccc(OC)cc1
InChI:   InChI=1/C22H23N5O3/c1-15-13-16(2)24-21(23-15)27-22(25-17-7-5-4-6-8-17)26-20(28)14-30-19-11-9-18(29-3)10-12-19/h4-13H,14H2,1-3H3,(H2,23,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -5.76061  SlogP: 3.58764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0075858  Sterimol/B1: 2.55603  Sterimol/B2: 3.06481  Sterimol/B3: 7.0549
  Sterimol/B4: 7.06731  Sterimol/L: 20.2997 
 
 Surface and Volume Properties
  Accessible surface: 708.237  Positive charged surface: 453.196  Negative charged surface: 255.041  Volume: 389.25
  Hydrophobic surface: 607.485  Hydrophilic surface: 100.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.