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PUBCHEM-ZINC03701156

 MMsINC code: MMs03048612
Type: Ionized
Formula: C25H27ClNO2+
SMILES:   Clc1cc(C2[NH2+]CCc3c2ccc(OCc2ccccc2)c3)c(OCC)c(c1)C
InChI:   InChI=1/C25H26ClNO2/c1-3-28-25-17(2)13-20(26)15-23(25)24-22-10-9-21(14-19(22)11-12-27-24)29-16-18-7-5-4-6-8-18/h4-10,13-15,24,27H,3,11-12,16H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.949 g/mol  logS: -6.14339  SlogP: 5.19689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105706  Sterimol/B1: 2.55606  Sterimol/B2: 3.91534  Sterimol/B3: 7.14028
  Sterimol/B4: 7.84534  Sterimol/L: 19.5434 
 
 Surface and Volume Properties
  Accessible surface: 712.187  Positive charged surface: 435.977  Negative charged surface: 276.21  Volume: 410.5
  Hydrophobic surface: 646.594  Hydrophilic surface: 65.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03048611
PUBCHEM-ZINC03701156