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PUBCHEM-ZINC05314589

 MMsINC code: MMs03237781
Type: Ionized
Formula: C25H36ClN2+
SMILES:   Clc1ccc(cc1)C1CCc2c(N(C1)CCC[NH+](C(C)C)C(C)C)cccc2
InChI:   InChI=1/C25H35ClN2/c1-19(2)28(20(3)4)17-7-16-27-18-23(21-12-14-24(26)15-13-21)11-10-22-8-5-6-9-25(22)27/h5-6,8-9,12-15,19-20,23H,7,10-11,16-18H2,1-4H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.03 g/mol  logS: -5.52026  SlogP: 4.96817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14848  Sterimol/B1: 2.25459  Sterimol/B2: 6.1541  Sterimol/B3: 6.33547
  Sterimol/B4: 8.35638  Sterimol/L: 16.7469 
 
 Surface and Volume Properties
  Accessible surface: 694.407  Positive charged surface: 432.019  Negative charged surface: 262.387  Volume: 434.5
  Hydrophobic surface: 615.456  Hydrophilic surface: 78.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03237780
PUBCHEM-ZINC05314589