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CHEMDIV-ZINC06942330

 MMsINC code: MMs01066580
Type: Neutral
Formula: C18H23ClN4O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NCCN1CCCCCC1
InChI:   InChI=1/C18H23ClN4O/c19-15-7-5-14(6-8-15)16-13-17(22-21-16)18(24)20-9-12-23-10-3-1-2-4-11-23/h5-8,13H,1-4,9-12H2,(H,20,24)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.862 g/mol  logS: -4.10325  SlogP: 3.3359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171809  Sterimol/B1: 2.64335  Sterimol/B2: 3.08795  Sterimol/B3: 3.51188
  Sterimol/B4: 5.09224  Sterimol/L: 21.7495 
 
 Surface and Volume Properties
  Accessible surface: 620.052  Positive charged surface: 383.657  Negative charged surface: 236.394  Volume: 333.875
  Hydrophobic surface: 514.791  Hydrophilic surface: 105.261
 
 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


MMs01066581
CHEMDIV-ZINC06942330