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PUBCHEM-ZINC03688878

 MMsINC code: MMs03042801
Type: Ionized
Formula: C28H28N3O+
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3c4c(nccc4)ccc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C28H27N3O/c29-16-5-4-10-24-25-18-21(32-19-20-8-2-1-3-9-20)14-15-27(25)31-28(24)23-11-6-13-26-22(23)12-7-17-30-26/h1-3,6-9,11-15,17-18,31H,4-5,10,16,19,29H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.552 g/mol  logS: -6.58232  SlogP: 5.79307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997837  Sterimol/B1: 4.47007  Sterimol/B2: 5.32069  Sterimol/B3: 5.95788
  Sterimol/B4: 6.63948  Sterimol/L: 19.3953 
 
 Surface and Volume Properties
  Accessible surface: 775.978  Positive charged surface: 528.541  Negative charged surface: 240.05  Volume: 437.625
  Hydrophobic surface: 643.618  Hydrophilic surface: 132.36
 
 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: 0
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Parent related molecule:


MMs03042800
PUBCHEM-ZINC03688878