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CHEMBLOCK-ZINC04784234

 MMsINC code: MMs00579729
Type: Ionized
Formula: C20H23N2O3+
SMILES:   o1nc(cc1C[NH2+]CCc1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H22N2O3/c1-23-17-7-3-15(4-8-17)11-12-21-14-19-13-20(22-25-19)16-5-9-18(24-2)10-6-16/h3-10,13,21H,11-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.415 g/mol  logS: -4.22557  SlogP: 2.93127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158862  Sterimol/B1: 2.90177  Sterimol/B2: 3.63328  Sterimol/B3: 4.12646
  Sterimol/B4: 4.2633  Sterimol/L: 24.1605 
 
 Surface and Volume Properties
  Accessible surface: 665.602  Positive charged surface: 461.615  Negative charged surface: 203.986  Volume: 346.875
  Hydrophobic surface: 581.947  Hydrophilic surface: 83.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00579728
CHEMBLOCK-ZINC04784234