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


AURORAFEINCHEMIE-ZINC06308932

 MMsINC code: MMs00476870
Type: Ionized
Formula: C25H33N2O2+
SMILES:   O1C2C(C=C3C(C2)(CCC=C3C)C)C(C[NH+]2CCN(CC2)c2ccccc2)C1=O
InChI:   InChI=1/C25H32N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h3-5,7-9,15,20-21,23H,6,10-14,16-17H2,1-2H3/p+1/t20-,21-,23-,25-/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)=99.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.551 g/mol  logS: -4.23797  SlogP: 2.6258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706965  Sterimol/B1: 2.32762  Sterimol/B2: 2.50303  Sterimol/B3: 5.91879
  Sterimol/B4: 7.6891  Sterimol/L: 19.6941 
 
 Surface and Volume Properties
  Accessible surface: 677.558  Positive charged surface: 491.552  Negative charged surface: 186.007  Volume: 410.875
  Hydrophobic surface: 569.545  Hydrophilic surface: 108.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00476869
AURORAFEINCHEMIE-ZINC06308932