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CHEMDIV-ZINC06720548

 MMsINC code: MMs00999843
Type: Neutral
Formula: C24H21N3O3
SMILES:   O(C)c1cc(NC(=O)CN2C(=Nc3c(cccc3)C2=O)c2ccc(cc2)C)ccc1
InChI:   InChI=1/C24H21N3O3/c1-16-10-12-17(13-11-16)23-26-21-9-4-3-8-20(21)24(29)27(23)15-22(28)25-18-6-5-7-19(14-18)30-2/h3-14H,15H2,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.37409  SlogP: 4.17642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923601  Sterimol/B1: 2.13463  Sterimol/B2: 3.45508  Sterimol/B3: 4.50536
  Sterimol/B4: 11.3913  Sterimol/L: 18.3475 
 
 Surface and Volume Properties
  Accessible surface: 681.047  Positive charged surface: 423.708  Negative charged surface: 257.339  Volume: 382.625
  Hydrophobic surface: 600.989  Hydrophilic surface: 80.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.