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ASINEX-ZINC00263448

 MMsINC code: MMs00102388
Type: Ionized
Formula: C17H30NO2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C17H29NO2/c1-12(2)15-8-7-13(3)9-16(15)20-11-14(19)10-18-17(4,5)6/h7-9,12,14,18-19H,10-11H2,1-6H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.432 g/mol  logS: -3.62173  SlogP: 2.22002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611648  Sterimol/B1: 1.98025  Sterimol/B2: 3.56619  Sterimol/B3: 3.80512
  Sterimol/B4: 9.02959  Sterimol/L: 15.847 
 
 Surface and Volume Properties
  Accessible surface: 595.505  Positive charged surface: 435.259  Negative charged surface: 160.246  Volume: 317.125
  Hydrophobic surface: 467.032  Hydrophilic surface: 128.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00102387
ASINEX-ZINC00263448