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ASINEX-ZINC04696769

 MMsINC code: MMs00360507
Type: Ionized
Formula: C20H29N2O2+
SMILES:   O(C(=O)C(C#N)C1(CC([NH+](CC1C)C)C)Cc1ccccc1)CC
InChI:   InChI=1/C20H28N2O2/c1-5-24-19(23)18(13-21)20(12-17-9-7-6-8-10-17)11-16(3)22(4)14-15(20)2/h6-10,15-16,18H,5,11-12,14H2,1-4H3/p+1/t15-,16-,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.464 g/mol  logS: -3.50834  SlogP: 1.86135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154336  Sterimol/B1: 2.99717  Sterimol/B2: 3.52848  Sterimol/B3: 4.33942
  Sterimol/B4: 9.11032  Sterimol/L: 14.7648 
 
 Surface and Volume Properties
  Accessible surface: 581.259  Positive charged surface: 408.211  Negative charged surface: 173.048  Volume: 355.875
  Hydrophobic surface: 438.36  Hydrophilic surface: 142.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00360506
ASINEX-ZINC04696769