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CHEMDIV-ZINC06732826

 MMsINC code: MMs01004335
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C24H30N2O4/c1-5-29-24(28)23-17(3)26(4)22-12-11-20(13-21(22)23)30-15-19(27)14-25-16(2)18-9-7-6-8-10-18/h6-13,16,19,25,27H,5,14-15H2,1-4H3/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.30101  SlogP: 4.20862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342729  Sterimol/B1: 2.48225  Sterimol/B2: 2.92171  Sterimol/B3: 4.80597
  Sterimol/B4: 10.0443  Sterimol/L: 20.8004 
 
 Surface and Volume Properties
  Accessible surface: 766.622  Positive charged surface: 499.291  Negative charged surface: 261.631  Volume: 417.875
  Hydrophobic surface: 633.642  Hydrophilic surface: 132.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01004336
CHEMDIV-ZINC06732826