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ASINEX-ZINC04999712

 MMsINC code: MMs00428699
Type: Neutral
Formula: C18H23ClN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNC(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.847 g/mol  logS: -3.45182  SlogP: 4.7435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363368  Sterimol/B1: 2.44034  Sterimol/B2: 4.18406  Sterimol/B3: 4.4751
  Sterimol/B4: 6.21017  Sterimol/L: 18.4153 
 
 Surface and Volume Properties
  Accessible surface: 614.835  Positive charged surface: 417.625  Negative charged surface: 197.21  Volume: 328.75
  Hydrophobic surface: 510.569  Hydrophilic surface: 104.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00428700
ASINEX-ZINC04999712