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ASINEX-ZINC00296270

 MMsINC code: MMs00112225
Type: Ionized
Formula: C18H20NO3+
SMILES:   O(C)c1c2-c3cc(O)ccc3CC3[NH2+]CCc(cc1OC)c23
InChI:   InChI=1/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.362 g/mol  logS: -3.63392  SlogP: 1.88854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958458  Sterimol/B1: 2.65943  Sterimol/B2: 2.74493  Sterimol/B3: 3.75122
  Sterimol/B4: 8.6471  Sterimol/L: 13.0421 
 
 Surface and Volume Properties
  Accessible surface: 522.787  Positive charged surface: 412.147  Negative charged surface: 105.973  Volume: 292.125
  Hydrophobic surface: 423.093  Hydrophilic surface: 99.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00112224
ASINEX-ZINC00296270