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PUBCHEM-ZINC03688906

 MMsINC code: MMs03042809
Type: Ionized
Formula: C24H25ClN3O+
SMILES:   Clc1cccnc1-c1[nH]c2c(cc(OCc3ccccc3)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C24H24ClN3O/c25-21-10-6-14-27-24(21)23-19(9-4-5-13-26)20-15-18(11-12-22(20)28-23)29-16-17-7-2-1-3-8-17/h1-3,6-8,10-12,14-15,28H,4-5,9,13,16,26H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.937 g/mol  logS: -5.43873  SlogP: 5.29327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587003  Sterimol/B1: 3.72322  Sterimol/B2: 4.82294  Sterimol/B3: 5.38587
  Sterimol/B4: 7.29403  Sterimol/L: 19.1793 
 
 Surface and Volume Properties
  Accessible surface: 732.045  Positive charged surface: 471.022  Negative charged surface: 256.182  Volume: 403.5
  Hydrophobic surface: 617.273  Hydrophilic surface: 114.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03042808
PUBCHEM-ZINC03688906