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IBS-ZINC05325163

 MMsINC code: MMs01939605
Type: Neutral
Formula: C14H18ClN3O
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)NCCCN(C)C
InChI:   InChI=1/C14H18ClN3O/c1-18(2)7-3-6-16-14(19)13-9-10-8-11(15)4-5-12(10)17-13/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.771 g/mol  logS: -2.80778  SlogP: 2.5028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176794  Sterimol/B1: 2.39705  Sterimol/B2: 2.7245  Sterimol/B3: 3.68924
  Sterimol/B4: 5.78905  Sterimol/L: 18.9309 
 
 Surface and Volume Properties
  Accessible surface: 539.038  Positive charged surface: 347.276  Negative charged surface: 186.062  Volume: 270.75
  Hydrophobic surface: 463.253  Hydrophilic surface: 75.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01939606
IBS-ZINC05325163