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CHEMBLOCK-ZINC01058891

 MMsINC code: MMs00511566
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C(NCc1ccc(cc1)C(C)(C)C)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H29N3O2/c1-16(28)27-22(13-18-15-25-21-8-6-5-7-20(18)21)23(29)26-14-17-9-11-19(12-10-17)24(2,3)4/h5-12,15,22,25H,13-14H2,1-4H3,(H,26,29)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.84979  SlogP: 4.09537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401264  Sterimol/B1: 2.12459  Sterimol/B2: 3.30789  Sterimol/B3: 4.06593
  Sterimol/B4: 8.42092  Sterimol/L: 20.0402 
 
 Surface and Volume Properties
  Accessible surface: 690.673  Positive charged surface: 438.079  Negative charged surface: 249.676  Volume: 399.375
  Hydrophobic surface: 519.663  Hydrophilic surface: 171.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.