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ASINEX-ZINC04909474

 MMsINC code: MMs00403081
Type: Neutral
Formula: C21H31N3O2
SMILES:   O=C(NC1CCN(CC1)CC(=O)N1CC(CCC1)C)c1ccccc1C
InChI:   InChI=1/C21H31N3O2/c1-16-6-5-11-24(14-16)20(25)15-23-12-9-18(10-13-23)22-21(26)19-8-4-3-7-17(19)2/h3-4,7-8,16,18H,5-6,9-15H2,1-2H3,(H,22,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -3.4777  SlogP: 2.44772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050642  Sterimol/B1: 2.41917  Sterimol/B2: 2.42889  Sterimol/B3: 5.51288
  Sterimol/B4: 6.81339  Sterimol/L: 19.8212 
 
 Surface and Volume Properties
  Accessible surface: 659.636  Positive charged surface: 489.881  Negative charged surface: 169.755  Volume: 368.5
  Hydrophobic surface: 588.911  Hydrophilic surface: 70.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00403082
ASINEX-ZINC04909474