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ENAMINE-ZINC04477451

 MMsINC code: MMs01540510
Type: Neutral
Formula: C23H25N3O5
SMILES:   O=C1N(CC(=O)N2CCC(CC2)C(OC)=O)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H25N3O5/c1-23(18-9-5-7-15-6-3-4-8-17(15)18)21(29)26(22(30)24-23)14-19(27)25-12-10-16(11-13-25)20(28)31-2/h3-9,16H,10-14H2,1-2H3,(H,24,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.79109  SlogP: 2.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079884  Sterimol/B1: 2.0056  Sterimol/B2: 4.27151  Sterimol/B3: 6.04347
  Sterimol/B4: 7.16653  Sterimol/L: 18.5486 
 
 Surface and Volume Properties
  Accessible surface: 681.486  Positive charged surface: 446.908  Negative charged surface: 225.674  Volume: 390.5
  Hydrophobic surface: 526.527  Hydrophilic surface: 154.959
 
 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.