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ASINEX-ZINC02459139

 MMsINC code: MMs00271835
Type: Ionized
Formula: C18H23N2O2+
SMILES:   O(CC[NH2+]CC(O)Cn1c2c(c3c1cccc3)cccc2)C
InChI:   InChI=1/C18H22N2O2/c1-22-11-10-19-12-14(21)13-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14,19,21H,10-13H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -3.09812  SlogP: 1.6316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947862  Sterimol/B1: 2.2341  Sterimol/B2: 5.12148  Sterimol/B3: 5.63239
  Sterimol/B4: 6.76628  Sterimol/L: 15.5871 
 
 Surface and Volume Properties
  Accessible surface: 577.13  Positive charged surface: 410.624  Negative charged surface: 155.098  Volume: 311.75
  Hydrophobic surface: 523.63  Hydrophilic surface: 53.5
 
 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:


MMs00271834
ASINEX-ZINC02459139