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ASINEX-ZINC04849616

 MMsINC code: MMs00379998
Type: Neutral
Formula: C24H32N4O3
SMILES:   O=C(N(CC(=O)NC(C)(C)C)c1ccc(cc1)CC)CCC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C24H32N4O3/c1-6-18-7-9-19(10-8-18)28(16-22(30)27-24(3,4)5)23(31)12-11-21(29)26-20-15-17(2)13-14-25-20/h7-10,13-15H,6,11-12,16H2,1-5H3,(H,27,30)(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.91163  SlogP: 3.61899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500378  Sterimol/B1: 1.969  Sterimol/B2: 3.29287  Sterimol/B3: 4.33082
  Sterimol/B4: 11.8734  Sterimol/L: 20.7145 
 
 Surface and Volume Properties
  Accessible surface: 773.866  Positive charged surface: 537.925  Negative charged surface: 235.941  Volume: 430.875
  Hydrophobic surface: 596.058  Hydrophilic surface: 177.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.