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ANALYTICONDISCOVERY-ZINC03841679

 MMsINC code: MMs00028408
Type: Neutral
Formula: C24H32N2O4
SMILES:   O(Cc1cccnc1)c1cc(c2c(C(O)C(CC2)C(C(=O)NCCOC)C)c1C)C
InChI:   InChI=1/C24H32N2O4/c1-15-12-21(30-14-18-6-5-9-25-13-18)17(3)22-19(15)7-8-20(23(22)27)16(2)24(28)26-10-11-29-4/h5-6,9,12-13,16,20,23,27H,7-8,10-11,14H2,1-4H3,(H,26,28)/t16-,20+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -3.52475  SlogP: 3.63381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325062  Sterimol/B1: 1.969  Sterimol/B2: 3.38346  Sterimol/B3: 3.92097
  Sterimol/B4: 7.95515  Sterimol/L: 22.8754 
 
 Surface and Volume Properties
  Accessible surface: 735.625  Positive charged surface: 562.217  Negative charged surface: 173.408  Volume: 414
  Hydrophobic surface: 644.955  Hydrophilic surface: 90.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.