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CHEMDIV-ZINC06942319

 MMsINC code: MMs01066575
Type: Neutral
Formula: C16H20ClN3O2
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NCCCOC(C)C
InChI:   InChI=1/C16H20ClN3O2/c1-11(2)22-9-3-8-18-16(21)15-10-14(19-20-15)12-4-6-13(17)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,21)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.808 g/mol  logS: -4.24827  SlogP: 3.275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015153  Sterimol/B1: 2.10664  Sterimol/B2: 3.36556  Sterimol/B3: 4.20173
  Sterimol/B4: 4.5067  Sterimol/L: 22.1946 
 
 Surface and Volume Properties
  Accessible surface: 614.827  Positive charged surface: 360.185  Negative charged surface: 254.642  Volume: 306.25
  Hydrophobic surface: 457.829  Hydrophilic surface: 156.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.