logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06064660

 MMsINC code: MMs03519141
Type: Neutral
Formula: C27H28N3O2+
SMILES:   O(CCC[n+]1c2c([nH]c1C1CC(=O)N(C1)c1ccc(cc1)C)cccc2)c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-20-12-14-22(15-13-20)30-19-21(18-26(30)31)27-28-24-10-5-6-11-25(24)29(27)16-7-17-32-23-8-3-2-4-9-23/h2-6,8-15,21H,7,16-19H2,1H3/p+1/t21-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=95.5527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.54 g/mol  logS: -5.85722  SlogP: 5.01982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590694  Sterimol/B1: 3.30048  Sterimol/B2: 3.74822  Sterimol/B3: 4.48881
  Sterimol/B4: 11.0798  Sterimol/L: 20.0024 
 
 Surface and Volume Properties
  Accessible surface: 753.827  Positive charged surface: 461.602  Negative charged surface: 292.225  Volume: 428.875
  Hydrophobic surface: 670.978  Hydrophilic surface: 82.849
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.