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ASINEX-ZINC00294253

 MMsINC code: MMs00111609
Type: Ionized
Formula: C13H20NO+
SMILES:   O(C)c1ccccc1C[NH2+]C1CCCC1
InChI:   InChI=1/C13H19NO/c1-15-13-9-5-2-6-11(13)10-14-12-7-3-4-8-12/h2,5-6,9,12,14H,3-4,7-8,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -2.10729  SlogP: 1.9676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090063  Sterimol/B1: 2.09042  Sterimol/B2: 3.29815  Sterimol/B3: 3.86095
  Sterimol/B4: 7.19943  Sterimol/L: 13.3331 
 
 Surface and Volume Properties
  Accessible surface: 453.9  Positive charged surface: 351.683  Negative charged surface: 102.217  Volume: 229.5
  Hydrophobic surface: 434.313  Hydrophilic surface: 19.587
 
 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:


MMs00111608
ASINEX-ZINC00294253