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ASINEX-ZINC04910624

 MMsINC code: MMs00403577
Type: Neutral
Formula: C26H31N3O2
SMILES:   O(CCCCn1c2c(nc1C1CC(=O)N(C1)CC=C)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C26H31N3O2/c1-4-13-28-18-21(17-25(28)30)26-27-23-9-5-6-10-24(23)29(26)14-7-8-15-31-22-12-11-19(2)20(3)16-22/h4-6,9-12,16,21H,1,7-8,13-15,17-18H2,2-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.22967  SlogP: 5.28064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572711  Sterimol/B1: 2.52455  Sterimol/B2: 5.11466  Sterimol/B3: 5.35747
  Sterimol/B4: 8.62766  Sterimol/L: 21.3689 
 
 Surface and Volume Properties
  Accessible surface: 782.341  Positive charged surface: 500.948  Negative charged surface: 281.393  Volume: 435.125
  Hydrophobic surface: 663.032  Hydrophilic surface: 119.309
 
 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.