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IBS-ZINC01275543

 MMsINC code: MMs01765612
Type: Neutral
Formula: C24H21N3O3
SMILES:   O(C)c1ccc(N(C(=O)c2ncccc2)CC2=Cc3c(NC2=O)cc(cc3)C)cc1
InChI:   InChI=1/C24H21N3O3/c1-16-6-7-17-14-18(23(28)26-22(17)13-16)15-27(19-8-10-20(30-2)11-9-19)24(29)21-5-3-4-12-25-21/h3-14H,15H2,1-2H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=187.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.3022  SlogP: 4.08112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864526  Sterimol/B1: 2.30297  Sterimol/B2: 3.13989  Sterimol/B3: 4.50176
  Sterimol/B4: 10.9422  Sterimol/L: 16.7238 
 
 Surface and Volume Properties
  Accessible surface: 644.971  Positive charged surface: 415.599  Negative charged surface: 229.372  Volume: 377.875
  Hydrophobic surface: 548.661  Hydrophilic surface: 96.31
 
 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.