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ASINEX-ZINC00856816

 MMsINC code: MMs00195524
Type: Neutral
Formula: C28H40N2O2
SMILES:   O1CCC(CC1(C)C)C(CCN(Cc1ccc(N(C)C)cc1)C(=O)CC)c1ccccc1
InChI:   InChI=1/C28H40N2O2/c1-6-27(31)30(21-22-12-14-25(15-13-22)29(4)5)18-16-26(23-10-8-7-9-11-23)24-17-19-32-28(2,3)20-24/h7-15,24,26H,6,16-21H2,1-5H3/t24-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.64 g/mol  logS: -4.89303  SlogP: 6.1367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213286  Sterimol/B1: 1.969  Sterimol/B2: 2.35925  Sterimol/B3: 9.12835
  Sterimol/B4: 9.62504  Sterimol/L: 18.1282 
 
 Surface and Volume Properties
  Accessible surface: 770.724  Positive charged surface: 570.38  Negative charged surface: 200.344  Volume: 470.875
  Hydrophobic surface: 680.966  Hydrophilic surface: 89.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.