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CHEMDIV-ZINC06877232

 MMsINC code: MMs01052421
Type: Neutral
Formula: C18H26ClN3O3
SMILES:   Clc1cc(NC(=O)N2CCC(CC2)CN2CCOCC2)c(OC)cc1
InChI:   InChI=1/C18H26ClN3O3/c1-24-17-3-2-15(19)12-16(17)20-18(23)22-6-4-14(5-7-22)13-21-8-10-25-11-9-21/h2-3,12,14H,4-11,13H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.877 g/mol  logS: -2.92495  SlogP: 2.9247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521762  Sterimol/B1: 2.31846  Sterimol/B2: 3.65321  Sterimol/B3: 3.66417
  Sterimol/B4: 8.2302  Sterimol/L: 17.5563 
 
 Surface and Volume Properties
  Accessible surface: 626.734  Positive charged surface: 474.405  Negative charged surface: 152.329  Volume: 347.75
  Hydrophobic surface: 575.745  Hydrophilic surface: 50.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01052422
CHEMDIV-ZINC06877232