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ASINEX-ZINC04967181

 MMsINC code: MMs00416018
Type: Neutral
Formula: C21H30N2O5
SMILES:   O1CCCC1CNC(=O)C(OC(=O)c1n(c2c(occ2)c1)C(C)C)CCCC
InChI:   InChI=1/C21H30N2O5/c1-4-5-8-18(20(24)22-13-15-7-6-10-26-15)28-21(25)17-12-19-16(9-11-27-19)23(17)14(2)3/h9,11-12,14-15,18H,4-8,10,13H2,1-3H3,(H,22,24)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.48 g/mol  logS: -4.75232  SlogP: 3.9215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787013  Sterimol/B1: 2.365  Sterimol/B2: 3.84807  Sterimol/B3: 4.46685
  Sterimol/B4: 10.5583  Sterimol/L: 19.1929 
 
 Surface and Volume Properties
  Accessible surface: 698.585  Positive charged surface: 488.856  Negative charged surface: 209.729  Volume: 388
  Hydrophobic surface: 563.06  Hydrophilic surface: 135.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.