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ASINEX-ZINC01335873

 MMsINC code: MMs00238569
Type: Neutral
Formula: C25H27N3O5
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)cc1OCCOc1c2)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H27N3O5/c29-24-19(11-18-12-22-23(13-21(18)27-24)33-10-9-32-22)15-28(16-20-7-4-8-31-20)25(30)26-14-17-5-2-1-3-6-17/h1-3,5-6,11-13,20H,4,7-10,14-16H2,(H,26,30)(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.507 g/mol  logS: -4.8451  SlogP: 3.4505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108322  Sterimol/B1: 2.2977  Sterimol/B2: 2.78471  Sterimol/B3: 6.62167
  Sterimol/B4: 10.0098  Sterimol/L: 19.3835 
 
 Surface and Volume Properties
  Accessible surface: 746.865  Positive charged surface: 534.619  Negative charged surface: 212.247  Volume: 422.625
  Hydrophobic surface: 636.536  Hydrophilic surface: 110.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.