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PHARMEK-ZINC01267210

 MMsINC code: MMs02619822
Type: Neutral
Formula: C22H28N2O4
SMILES:   O1CCCC1C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCCC1
InChI:   InChI=1/C22H28N2O4/c1-27-18-10-9-15-12-16(21(25)23-19(15)13-18)14-24(17-6-3-2-4-7-17)22(26)20-8-5-11-28-20/h9-10,12-13,17,20H,2-8,11,14H2,1H3,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.5079  SlogP: 3.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116278  Sterimol/B1: 3.25353  Sterimol/B2: 5.32192  Sterimol/B3: 5.39099
  Sterimol/B4: 5.58071  Sterimol/L: 16.9604 
 
 Surface and Volume Properties
  Accessible surface: 629.427  Positive charged surface: 470.87  Negative charged surface: 158.557  Volume: 371
  Hydrophobic surface: 541.853  Hydrophilic surface: 87.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.