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


AURORAFEINCHEMIE-ZINC02275477

 MMsINC code: MMs00452301
Type: Ionized
Formula: C26H33N2O2+
SMILES:   O(C)c1cc2c(n(Cc3ccccc3)c(C)c2C(=O)C[NH+]2CC(CCC2)(C)C)cc1
InChI:   InChI=1/C26H32N2O2/c1-19-25(24(29)17-27-14-8-13-26(2,3)18-27)22-15-21(30-4)11-12-23(22)28(19)16-20-9-6-5-7-10-20/h5-7,9-12,15H,8,13-14,16-18H2,1-4H3/p+1

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)=94.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.562 g/mol  logS: -5.03656  SlogP: 4.16062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935602  Sterimol/B1: 2.36562  Sterimol/B2: 3.91294  Sterimol/B3: 6.37566
  Sterimol/B4: 10.542  Sterimol/L: 16.9506 
 
 Surface and Volume Properties
  Accessible surface: 717.395  Positive charged surface: 505.621  Negative charged surface: 206.487  Volume: 431.25
  Hydrophobic surface: 635.327  Hydrophilic surface: 82.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00452300
AURORAFEINCHEMIE-ZINC02275477