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BACHEM-ZINC02567646

 MMsINC code: MMs00484343
Type: Neutral
Formula: C24H33N3O2
SMILES:   O=C(Nc1ccccc1)C(NC(=O)C(NCc1ccccc1)C(C)C)CC(C)C
InChI:   InChI=1/C24H33N3O2/c1-17(2)15-21(23(28)26-20-13-9-6-10-14-20)27-24(29)22(18(3)4)25-16-19-11-7-5-8-12-19/h5-14,17-18,21-22,25H,15-16H2,1-4H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -5.58455  SlogP: 4.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578844  Sterimol/B1: 2.11713  Sterimol/B2: 2.53537  Sterimol/B3: 4.66577
  Sterimol/B4: 9.71194  Sterimol/L: 20.5473 
 
 Surface and Volume Properties
  Accessible surface: 722.786  Positive charged surface: 452.702  Negative charged surface: 270.084  Volume: 416.875
  Hydrophobic surface: 594.166  Hydrophilic surface: 128.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00484344
BACHEM-ZINC02567646