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CHEMBRIDGE-ZINC04820455

 MMsINC code: MMs00792681
Type: Ionized
Formula: C22H31ClN2O3+2
SMILES:   Clc1cc(OCc2ccccc2)c(OC)cc1C[NH2+]CCC[NH+]1CCOCC1
InChI:   InChI=1/C22H29ClN2O3/c1-26-21-14-19(16-24-8-5-9-25-10-12-27-13-11-25)20(23)15-22(21)28-17-18-6-3-2-4-7-18/h2-4,6-7,14-15,24H,5,8-13,16-17H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.954 g/mol  logS: -4.07069  SlogP: 1.829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405455  Sterimol/B1: 2.07129  Sterimol/B2: 3.32714  Sterimol/B3: 5.32523
  Sterimol/B4: 8.83067  Sterimol/L: 23.0029 
 
 Surface and Volume Properties
  Accessible surface: 754.381  Positive charged surface: 562.737  Negative charged surface: 191.644  Volume: 410.375
  Hydrophobic surface: 680.977  Hydrophilic surface: 73.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00792680
CHEMBRIDGE-ZINC04820455