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ASINEX-ZINC04488635

 MMsINC code: MMs00342451
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(CC(=O)NC(C)(C)C)c1ccc(cc1)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H29N3O2/c1-23(2,3)26-22(27)16-28-19-10-8-17(9-11-19)14-24-13-12-18-15-25-21-7-5-4-6-20(18)21/h4-11,15,24-25H,12-14,16H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.44923  SlogP: 4.06007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216818  Sterimol/B1: 2.94177  Sterimol/B2: 3.71823  Sterimol/B3: 4.61472
  Sterimol/B4: 5.54674  Sterimol/L: 23.6675 
 
 Surface and Volume Properties
  Accessible surface: 727.873  Positive charged surface: 479.21  Negative charged surface: 243.652  Volume: 392.75
  Hydrophobic surface: 566.991  Hydrophilic surface: 160.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00342452
ASINEX-ZINC04488635