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PUBCHEM-ZINC03687382

 MMsINC code: MMs03042015
Type: Ionized
Formula: C24H28N3O2+
SMILES:   O(CC)c1cc2c([nH]c(-c3c4c(nccc4)c(OC)cc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C24H27N3O2/c1-3-29-16-9-11-21-20(15-16)18(7-4-5-13-25)23(27-21)19-10-12-22(28-2)24-17(19)8-6-14-26-24/h6,8-12,14-15,27H,3-5,7,13,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.19201  SlogP: 4.35497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130072  Sterimol/B1: 4.18928  Sterimol/B2: 4.51101  Sterimol/B3: 5.23177
  Sterimol/B4: 8.9058  Sterimol/L: 19.4848 
 
 Surface and Volume Properties
  Accessible surface: 725.915  Positive charged surface: 563.359  Negative charged surface: 156.208  Volume: 401.375
  Hydrophobic surface: 568.259  Hydrophilic surface: 157.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03042014
PUBCHEM-ZINC03687382