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CHEMDIV-ZINC01408532

MMsINC code: MMs00865569

Type: Neutral
Formula: C24H23N3O3
SMILES:   o1c2cccnc2nc1-c1cc(NC(=O)COc2cc(ccc2C(C)C)C)ccc1
InChI:   InChI=1/C24H23N3O3/c1-15(2)19-10-9-16(3)12-21(19)29-14-22(28)26-18-7-4-6-17(13-18)24-27-23-20(30-24)8-5-11-25-23/h4-13,15H,14H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -8.86367  SlogP: 5.33912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04318  Sterimol/B1: 2.57271  Sterimol/B2: 4.37322  Sterimol/B3: 5.72149
  Sterimol/B4: 7.9352  Sterimol/L: 19.1862 
 
 Surface and Volume Properties
  Accessible surface: 715.416  Positive charged surface: 460.179  Negative charged surface: 255.237  Volume: 391
  Hydrophobic surface: 568.068  Hydrophilic surface: 147.348
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.