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AURORAFEINCHEMIE-ZINC05307601

 MMsINC code: MMs00473659
Type: Ionized
Formula: C20H30N3O3+
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)N1CC[NH+](CC1)C)cccc2
InChI:   InChI=1/C20H29N3O3/c1-20(2,3)26-19(25)23-14-16-8-6-5-7-15(16)13-17(23)18(24)22-11-9-21(4)10-12-22/h5-8,17H,9-14H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -2.75626  SlogP: 0.97167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130513  Sterimol/B1: 3.20342  Sterimol/B2: 3.38709  Sterimol/B3: 4.45725
  Sterimol/B4: 9.66544  Sterimol/L: 15.9055 
 
 Surface and Volume Properties
  Accessible surface: 628.006  Positive charged surface: 481.088  Negative charged surface: 146.918  Volume: 371.125
  Hydrophobic surface: 502.793  Hydrophilic surface: 125.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00473658
AURORAFEINCHEMIE-ZINC05307601