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CHEMBRIDGE-ZINC04223017

 MMsINC code: MMs00766427
Type: Ionized
Formula: C21H36ClN3O4+2
SMILES:   Clc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)C[NH2+]CCC[NH+]1CCOCC1
InChI:   InChI=1/C21H34ClN3O4/c1-21(2,3)24-19(26)15-29-20-17(22)12-16(13-18(20)27-4)14-23-6-5-7-25-8-10-28-11-9-25/h12-13,23H,5-11,14-15H2,1-4H3,(H,24,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.989 g/mol  logS: -3.45699  SlogP: 0.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031537  Sterimol/B1: 2.6252  Sterimol/B2: 3.95594  Sterimol/B3: 5.19815
  Sterimol/B4: 6.51818  Sterimol/L: 23.9488 
 
 Surface and Volume Properties
  Accessible surface: 783.859  Positive charged surface: 614.549  Negative charged surface: 169.31  Volume: 432.625
  Hydrophobic surface: 625.835  Hydrophilic surface: 158.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00766426
CHEMBRIDGE-ZINC04223017