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PUBCHEM-ZINC03759788

 MMsINC code: MMs03072935
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1ccc(cc1OC)C(N1CCC(CC1)C(O)=O)Cc1ncccc1
InChI:   InChI=1/C22H28N2O4/c1-3-28-20-8-7-17(14-21(20)27-2)19(15-18-6-4-5-11-23-18)24-12-9-16(10-13-24)22(25)26/h4-8,11,14,16,19H,3,9-10,12-13,15H2,1-2H3,(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -2.71315  SlogP: 3.66477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119536  Sterimol/B1: 3.54695  Sterimol/B2: 4.67911  Sterimol/B3: 4.77266
  Sterimol/B4: 7.13634  Sterimol/L: 16.3274 
 
 Surface and Volume Properties
  Accessible surface: 664.236  Positive charged surface: 488.034  Negative charged surface: 176.202  Volume: 377.25
  Hydrophobic surface: 530.96  Hydrophilic surface: 133.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.