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ASINEX-ZINC04999712

 MMsINC code: MMs00428700
Type: Ionized
Formula: C18H24ClN2O2+
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]C(C)(C)C
InChI:   InChI=1/C18H23ClN2O2/c1-18(2,3)21-11-14-8-15(19)17(16(9-14)22-4)23-12-13-6-5-7-20-10-13/h5-10,21H,11-12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.855 g/mol  logS: -3.42743  SlogP: 3.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438813  Sterimol/B1: 2.52596  Sterimol/B2: 3.89599  Sterimol/B3: 4.4672
  Sterimol/B4: 6.61753  Sterimol/L: 18.372 
 
 Surface and Volume Properties
  Accessible surface: 612.43  Positive charged surface: 422.877  Negative charged surface: 189.553  Volume: 335.625
  Hydrophobic surface: 519.184  Hydrophilic surface: 93.246
 
 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:


MMs00428699
ASINEX-ZINC04999712