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CHEMDIV-ZINC04760767

 MMsINC code: MMs00948320
Type: Neutral
Formula: C25H23N3O4
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)Nc1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H23N3O4/c1-30-21-11-7-6-10-20(21)28-24-18-9-5-4-8-17(18)19(15-26-24)25(29)27-16-12-13-22(31-2)23(14-16)32-3/h4-15H,1-3H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.476 g/mol  logS: -6.05733  SlogP: 5.2565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267666  Sterimol/B1: 2.67572  Sterimol/B2: 4.56354  Sterimol/B3: 5.57393
  Sterimol/B4: 7.15184  Sterimol/L: 21.0216 
 
 Surface and Volume Properties
  Accessible surface: 725.967  Positive charged surface: 512.186  Negative charged surface: 202.113  Volume: 407.75
  Hydrophobic surface: 656.065  Hydrophilic surface: 69.902
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.