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CHEMDIV-ZINC06796228

 MMsINC code: MMs01025313
Type: Neutral
Formula: C23H21N3O4
SMILES:   O1c2cccnc2N(CC(=O)NCc2ccccc2OC)C(=O)C1c1ccccc1
InChI:   InChI=1/C23H21N3O4/c1-29-18-11-6-5-10-17(18)14-25-20(27)15-26-22-19(12-7-13-24-22)30-21(23(26)28)16-8-3-2-4-9-16/h2-13,21H,14-15H2,1H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.49207  SlogP: 3.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102318  Sterimol/B1: 3.63058  Sterimol/B2: 3.75344  Sterimol/B3: 5.22216
  Sterimol/B4: 7.96784  Sterimol/L: 16.1005 
 
 Surface and Volume Properties
  Accessible surface: 676.006  Positive charged surface: 452.707  Negative charged surface: 223.299  Volume: 380.75
  Hydrophobic surface: 579.515  Hydrophilic surface: 96.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.