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PUBCHEM-ZINC06072685

 MMsINC code: MMs03525538
Type: Neutral
Formula: C27H28N3O2+
SMILES:   O(CCC[n+]1c2c([nH]c1C1CC(=O)N(C1)c1ccccc1C)cccc2)c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-20-10-5-7-14-24(20)30-19-21(18-26(30)31)27-28-23-13-6-8-15-25(23)29(27)16-9-17-32-22-11-3-2-4-12-22/h2-8,10-15,21H,9,16-19H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.54 g/mol  logS: -5.54377  SlogP: 5.01982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715462  Sterimol/B1: 4.07988  Sterimol/B2: 4.53451  Sterimol/B3: 6.59547
  Sterimol/B4: 8.55136  Sterimol/L: 18.6334 
 
 Surface and Volume Properties
  Accessible surface: 750.394  Positive charged surface: 450.656  Negative charged surface: 299.739  Volume: 429.75
  Hydrophobic surface: 675.156  Hydrophilic surface: 75.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.