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PUBCHEM-ZINC05502544

 MMsINC code: MMs03289569
Type: Neutral
Formula: C18H19ClN4O
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(n1)c(ccc2)C(=O)NCCN(C)C
InChI:   InChI=1/C18H19ClN4O/c1-23(2)11-10-20-18(24)14-4-3-5-15-16(14)22-17(21-15)12-6-8-13(19)9-7-12/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.83 g/mol  logS: -5.26855  SlogP: 3.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134814  Sterimol/B1: 2.4223  Sterimol/B2: 3.80351  Sterimol/B3: 4.95494
  Sterimol/B4: 6.94925  Sterimol/L: 19.0814 
 
 Surface and Volume Properties
  Accessible surface: 619.39  Positive charged surface: 389.811  Negative charged surface: 229.578  Volume: 324.5
  Hydrophobic surface: 550.058  Hydrophilic surface: 69.332
 
 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


MMs03289570
PUBCHEM-ZINC05502544