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CHEMBRIDGE-ZINC00692766

 MMsINC code: MMs00640780
Type: Neutral
Formula: C24H21N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C24H21N3O2/c1-2-21(17-9-5-3-6-10-17)22(28)25-20-15-13-19(14-16-20)24-27-26-23(29-24)18-11-7-4-8-12-18/h3-16,21H,2H2,1H3,(H,25,28)/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -8.78602  SlogP: 5.5359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573087  Sterimol/B1: 2.31751  Sterimol/B2: 2.68525  Sterimol/B3: 6.42428
  Sterimol/B4: 6.85431  Sterimol/L: 20.167 
 
 Surface and Volume Properties
  Accessible surface: 688.38  Positive charged surface: 386.324  Negative charged surface: 302.056  Volume: 380
  Hydrophobic surface: 572.97  Hydrophilic surface: 115.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.