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PUBCHEM-ZINC05967687

 MMsINC code: MMs03467393
Type: Neutral
Formula: C24H23ClN3O+
SMILES:   Clc1ccc(cc1)C1Nc2[n+](c3c([nH]2)cccc3)C(C1)c1ccccc1OCC
InChI:   InChI=1/C24H22ClN3O/c1-2-29-23-10-6-3-7-18(23)22-15-20(16-11-13-17(25)14-12-16)27-24-26-19-8-4-5-9-21(19)28(22)24/h3-14,20,22H,2,15H2,1H3,(H,26,27)/p+1/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.921 g/mol  logS: -7.07069  SlogP: 5.8448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203813  Sterimol/B1: 2.1756  Sterimol/B2: 2.20295  Sterimol/B3: 7.80778
  Sterimol/B4: 10.3767  Sterimol/L: 16.1128 
 
 Surface and Volume Properties
  Accessible surface: 664.006  Positive charged surface: 395.018  Negative charged surface: 268.988  Volume: 387.625
  Hydrophobic surface: 578.222  Hydrophilic surface: 85.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.