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ASINEX-ZINC04897638

 MMsINC code: MMs00398164
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCC(NC(=O)C(NC(=O)C)Cc2ccccc2)CC1
InChI:   InChI=1/C24H29N3O4/c1-17(28)25-22(15-18-7-4-3-5-8-18)23(29)26-20-11-13-27(14-12-20)24(30)19-9-6-10-21(16-19)31-2/h3-10,16,20,22H,11-15H2,1-2H3,(H,25,28)(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.20965  SlogP: 2.16337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677851  Sterimol/B1: 2.45747  Sterimol/B2: 4.02544  Sterimol/B3: 5.70472
  Sterimol/B4: 9.06317  Sterimol/L: 20.5576 
 
 Surface and Volume Properties
  Accessible surface: 725.277  Positive charged surface: 485.47  Negative charged surface: 239.807  Volume: 413.5
  Hydrophobic surface: 616.992  Hydrophilic surface: 108.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.