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ASINEX-ZINC04685530

 MMsINC code: MMs00359798
Type: Ionized
Formula: C14H24NO+
SMILES:   O(C)c1ccc(cc1C)C[NH2+]C(CC)CC
InChI:   InChI=1/C14H23NO/c1-5-13(6-2)15-10-12-7-8-14(16-4)11(3)9-12/h7-9,13,15H,5-6,10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.352 g/mol  logS: -2.3698  SlogP: 2.52202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070334  Sterimol/B1: 2.90029  Sterimol/B2: 3.22908  Sterimol/B3: 3.9235
  Sterimol/B4: 5.92676  Sterimol/L: 15.2583 
 
 Surface and Volume Properties
  Accessible surface: 509.919  Positive charged surface: 392.591  Negative charged surface: 117.328  Volume: 257.125
  Hydrophobic surface: 451.956  Hydrophilic surface: 57.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00359797
ASINEX-ZINC04685530