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PUBCHEM-ZINC02520271

 MMsINC code: MMs02892371
Type: Neutral
Formula: C23H21N5O4
SMILES:   O(CC)c1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N\N=C\c2ccncc2)cc1
InChI:   InChI=1/C23H21N5O4/c1-2-32-18-9-7-17(8-10-18)26-21(29)19-5-3-4-6-20(19)27-22(30)23(31)28-25-15-16-11-13-24-14-12-16/h3-15H,2H2,1H3,(H,26,29)(H,27,30)(H,28,31)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.452 g/mol  logS: -4.85612  SlogP: 2.8214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180392  Sterimol/B1: 2.30016  Sterimol/B2: 2.64971  Sterimol/B3: 3.4646
  Sterimol/B4: 13.3894  Sterimol/L: 20.2834 
 
 Surface and Volume Properties
  Accessible surface: 760.766  Positive charged surface: 491.657  Negative charged surface: 269.108  Volume: 403.125
  Hydrophobic surface: 563.91  Hydrophilic surface: 196.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.