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CHEMDIV-ZINC04922104

 MMsINC code: MMs00967961
Type: Neutral
Formula: C24H27N3O4
SMILES:   O=C1N(CCOC)C(C(c2c1cccc2)C(=O)NCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H27N3O4/c1-30-13-11-25-23(28)21-17-8-3-4-9-18(17)24(29)27(12-14-31-2)22(21)19-15-26-20-10-6-5-7-16(19)20/h3-10,15,21-22,26H,11-14H2,1-2H3,(H,25,28)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -3.9991  SlogP: 2.9531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.466509  Sterimol/B1: 4.29584  Sterimol/B2: 5.25039  Sterimol/B3: 5.63212
  Sterimol/B4: 9.1315  Sterimol/L: 14.4042 
 
 Surface and Volume Properties
  Accessible surface: 674.02  Positive charged surface: 494.179  Negative charged surface: 177.218  Volume: 405
  Hydrophobic surface: 589.496  Hydrophilic surface: 84.524
 
 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: no related molecules available.