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ASINEX-ZINC05019948

 MMsINC code: MMs00438013
Type: Ionized
Formula: C22H30ClN2O3+
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1)CNCC[NH+]1CCOCC1
InChI:   InChI=1/C22H29ClN2O3/c1-2-27-21-15-19(16-24-8-9-25-10-12-26-13-11-25)14-20(23)22(21)28-17-18-6-4-3-5-7-18/h3-7,14-15,24H,2,8-13,16-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.946 g/mol  logS: -4.22052  SlogP: 2.8552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318006  Sterimol/B1: 2.43957  Sterimol/B2: 3.5937  Sterimol/B3: 3.6925
  Sterimol/B4: 9.47414  Sterimol/L: 21.9685 
 
 Surface and Volume Properties
  Accessible surface: 738.616  Positive charged surface: 529.838  Negative charged surface: 208.778  Volume: 407.375
  Hydrophobic surface: 646.129  Hydrophilic surface: 92.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00438012
ASINEX-ZINC05019948