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IBS-ZINC05208965

 MMsINC code: MMs01931017
Type: Neutral
Formula: C18H20ClN3O
SMILES:   Clc1cc(ccc1)-c1nc2c(n1CC(O)CN(C)C)cccc2
InChI:   InChI=1/C18H20ClN3O/c1-21(2)11-15(23)12-22-17-9-4-3-8-16(17)20-18(22)13-6-5-7-14(19)10-13/h3-10,15,23H,11-12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.831 g/mol  logS: -4.81389  SlogP: 3.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077912  Sterimol/B1: 2.29379  Sterimol/B2: 4.75192  Sterimol/B3: 4.95186
  Sterimol/B4: 8.87286  Sterimol/L: 13.8518 
 
 Surface and Volume Properties
  Accessible surface: 557.163  Positive charged surface: 339.859  Negative charged surface: 217.304  Volume: 320.875
  Hydrophobic surface: 508.564  Hydrophilic surface: 48.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01931018
IBS-ZINC05208965