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CHEMDIV-ZINC03655846

 MMsINC code: MMs00914991
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CC(O)CNc1ccc(cc1C)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C24H30N2O4/c1-6-29-24(28)23-17(4)26(5)22-10-8-19(12-20(22)23)30-14-18(27)13-25-21-9-7-15(2)11-16(21)3/h7-12,18,25,27H,6,13-14H2,1-5H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.66415  SlogP: 4.49126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187197  Sterimol/B1: 2.11146  Sterimol/B2: 2.45561  Sterimol/B3: 5.06418
  Sterimol/B4: 9.91065  Sterimol/L: 21.4323 
 
 Surface and Volume Properties
  Accessible surface: 770.999  Positive charged surface: 508.825  Negative charged surface: 256.421  Volume: 413.5
  Hydrophobic surface: 655.135  Hydrophilic surface: 115.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.