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CHEMDIV-ZINC04760760

 MMsINC code: MMs00948319
Type: Neutral
Formula: C25H23N3O4
SMILES:   O(C)c1cc(OC)ccc1NC(=O)c1c2c(cccc2)c(nc1)Nc1ccccc1OC
InChI:   InChI=1/C25H23N3O4/c1-30-16-12-13-21(23(14-16)32-3)28-25(29)19-15-26-24(18-9-5-4-8-17(18)19)27-20-10-6-7-11-22(20)31-2/h4-15H,1-3H3,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.722 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: 0.0215172  Sterimol/B1: 2.71354  Sterimol/B2: 4.02975  Sterimol/B3: 6.01835
  Sterimol/B4: 6.77147  Sterimol/L: 21.068 
 
 Surface and Volume Properties
  Accessible surface: 725.037  Positive charged surface: 515.809  Negative charged surface: 199.571  Volume: 407.75
  Hydrophobic surface: 660.382  Hydrophilic surface: 64.655
 
 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.