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PUBCHEM-ZINC03687147

 MMsINC code: MMs03041861
Type: Ionized
Formula: C24H26ClN2O+
SMILES:   Clc1cc(c2[nH]c(-c3cc4c(cc3OC)cccc4)c(c2c1)CCCC[NH3+])C
InChI:   InChI=1/C24H25ClN2O/c1-15-11-18(25)14-20-19(9-5-6-10-26)24(27-23(15)20)21-12-16-7-3-4-8-17(16)13-22(21)28-2/h3-4,7-8,11-14,27H,5-6,9-10,26H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.938 g/mol  logS: -6.99852  SlogP: 5.52309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263305  Sterimol/B1: 2.11526  Sterimol/B2: 3.65647  Sterimol/B3: 7.08083
  Sterimol/B4: 11.7823  Sterimol/L: 17.0769 
 
 Surface and Volume Properties
  Accessible surface: 706.543  Positive charged surface: 463.911  Negative charged surface: 227.296  Volume: 395.375
  Hydrophobic surface: 611.781  Hydrophilic surface: 94.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041860
PUBCHEM-ZINC03687147