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IFLAB-ZINC05256195

 MMsINC code: MMs02085874
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1c(NC(=O)N2CCn3c(ccc3)C2c2ccc(OC)cc2)cccc1OC
InChI:   InChI=1/C23H25N3O4/c1-28-17-11-9-16(10-12-17)21-19-7-5-13-25(19)14-15-26(21)23(27)24-18-6-4-8-20(29-2)22(18)30-3/h4-13,21H,14-15H2,1-3H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -3.64813  SlogP: 4.5129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967724  Sterimol/B1: 2.28798  Sterimol/B2: 2.57087  Sterimol/B3: 5.50359
  Sterimol/B4: 10.956  Sterimol/L: 16.7944 
 
 Surface and Volume Properties
  Accessible surface: 675.222  Positive charged surface: 515.463  Negative charged surface: 159.759  Volume: 389.625
  Hydrophobic surface: 621.477  Hydrophilic surface: 53.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.