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PUBCHEM-ZINC06235274

 MMsINC code: MMs03628622
Type: Ionized
Formula: C24H26N3O2+
SMILES:   O(c1cc2c([nH]c(-c3ccc(OC)nc3)c2CCCC[NH3+])cc1)c1ccccc1
InChI:   InChI=1/C24H25N3O2/c1-28-23-13-10-17(16-26-23)24-20(9-5-6-14-25)21-15-19(11-12-22(21)27-24)29-18-7-3-2-4-8-18/h2-4,7-8,10-13,15-16,27H,5-6,9,14,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.491 g/mol  logS: -5.06171  SlogP: 4.59537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810328  Sterimol/B1: 3.04148  Sterimol/B2: 5.18731  Sterimol/B3: 5.26185
  Sterimol/B4: 8.1857  Sterimol/L: 18.9379 
 
 Surface and Volume Properties
  Accessible surface: 719.184  Positive charged surface: 525.416  Negative charged surface: 189.047  Volume: 397.125
  Hydrophobic surface: 590.086  Hydrophilic surface: 129.098
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03628621
PUBCHEM-ZINC06235274