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ASINEX-ZINC04910542

 MMsINC code: MMs00403550
Type: Neutral
Formula: C26H31N3O2
SMILES:   O(CCCCn1c2c(nc1C1CC(=O)N(C1)CC=C)cccc2)c1cccc(C)c1C
InChI:   InChI=1/C26H31N3O2/c1-4-14-28-18-21(17-25(28)30)26-27-22-11-5-6-12-23(22)29(26)15-7-8-16-31-24-13-9-10-19(2)20(24)3/h4-6,9-13,21H,1,7-8,14-18H2,2-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -4.91622  SlogP: 5.28064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658115  Sterimol/B1: 3.6038  Sterimol/B2: 4.60114  Sterimol/B3: 5.13861
  Sterimol/B4: 9.09358  Sterimol/L: 21.3003 
 
 Surface and Volume Properties
  Accessible surface: 779.218  Positive charged surface: 500.664  Negative charged surface: 278.554  Volume: 431.875
  Hydrophobic surface: 664.505  Hydrophilic surface: 114.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.