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PUBCHEM-ZINC01350720

 MMsINC code: MMs02798536
Type: Neutral
Formula: C24H32N2O4
SMILES:   O(CC)c1ccc(cc1OC)C(N1CCCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N2O4/c1-5-30-21-14-11-18(16-22(21)29-4)23(17-9-12-19(13-10-17)25(2)3)26-15-7-6-8-20(26)24(27)28/h9-14,16,20,23H,5-8,15H2,1-4H3,(H,27,28)/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -4.1296  SlogP: 4.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238106  Sterimol/B1: 2.48533  Sterimol/B2: 2.85687  Sterimol/B3: 7.04404
  Sterimol/B4: 10.0944  Sterimol/L: 16.335 
 
 Surface and Volume Properties
  Accessible surface: 705.636  Positive charged surface: 567.457  Negative charged surface: 138.179  Volume: 413.5
  Hydrophobic surface: 609.195  Hydrophilic surface: 96.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02798537
PUBCHEM-ZINC01350720