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PUBCHEM-ZINC06815359

 MMsINC code: MMs03865882
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C)c1ccc(OC)cc1C(N1CCCCC1C(O)=O)c1ccncc1C
InChI:   InChI=1/C21H26N2O4/c1-14-13-22-10-9-16(14)20(23-11-5-4-6-18(23)21(24)25)17-12-15(26-2)7-8-19(17)27-3/h7-10,12-13,18,20H,4-6,11H2,1-3H3,(H,24,25)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -2.77731  SlogP: 3.53122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328978  Sterimol/B1: 3.54455  Sterimol/B2: 4.8784  Sterimol/B3: 5.99794
  Sterimol/B4: 7.7047  Sterimol/L: 12.3334 
 
 Surface and Volume Properties
  Accessible surface: 597.955  Positive charged surface: 470.321  Negative charged surface: 127.635  Volume: 358.75
  Hydrophobic surface: 502.426  Hydrophilic surface: 95.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.