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CHEMBRIDGE-ZINC04819383

 MMsINC code: MMs00791408
Type: Ionized
Formula: C22H30ClN2O4+
SMILES:   Clc1cc(N2CC[NH+](CC2)CC(O)COCc2cc(OC)c(OC)cc2)ccc1
InChI:   InChI=1/C22H29ClN2O4/c1-27-21-7-6-17(12-22(21)28-2)15-29-16-20(26)14-24-8-10-25(11-9-24)19-5-3-4-18(23)13-19/h3-7,12-13,20,26H,8-11,14-16H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.945 g/mol  logS: -3.87768  SlogP: 1.9062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665603  Sterimol/B1: 2.45534  Sterimol/B2: 3.65095  Sterimol/B3: 6.47071
  Sterimol/B4: 6.5102  Sterimol/L: 22.2523 
 
 Surface and Volume Properties
  Accessible surface: 756.89  Positive charged surface: 554.27  Negative charged surface: 202.62  Volume: 413.625
  Hydrophobic surface: 680.566  Hydrophilic surface: 76.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00791407
CHEMBRIDGE-ZINC04819383