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MAYBRIDGE-ZINC04335490

 MMsINC code: MMs02168181
Type: Neutral
Formula: C23H20N4O3
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)N\N=C\c1cccnc1
InChI:   InChI=1/C23H20N4O3/c1-30-20-11-9-17(10-12-20)14-21(26-22(28)19-7-3-2-4-8-19)23(29)27-25-16-18-6-5-13-24-15-18/h2-16H,1H3,(H,26,28)(H,27,29)/b21-14-,25-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -4.84223  SlogP: 3.0114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229876  Sterimol/B1: 3.18746  Sterimol/B2: 3.56181  Sterimol/B3: 3.61296
  Sterimol/B4: 9.21068  Sterimol/L: 20.9769 
 
 Surface and Volume Properties
  Accessible surface: 698.605  Positive charged surface: 437.343  Negative charged surface: 261.263  Volume: 384.25
  Hydrophobic surface: 579.017  Hydrophilic surface: 119.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.