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


PUBCHEM-ZINC03730079

 MMsINC code: MMs03060555
Type: Ionized
Formula: C25H29ClN2O2+2
SMILES:   Clc1cc(C([NH+]2CC[NH2+]CC2)c2ccccc2OCc2ccccc2)c(OC)cc1
InChI:   InChI=1/C25H27ClN2O2/c1-29-23-12-11-20(26)17-22(23)25(28-15-13-27-14-16-28)21-9-5-6-10-24(21)30-18-19-7-3-2-4-8-19/h2-12,17,25,27H,13-16,18H2,1H3/p+2/t25-/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)=128.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -5.49418  SlogP: 2.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.4779  Sterimol/B1: 2.99348  Sterimol/B2: 4.80251  Sterimol/B3: 7.2886
  Sterimol/B4: 9.38079  Sterimol/L: 14.0581 
 
 Surface and Volume Properties
  Accessible surface: 651.067  Positive charged surface: 443.972  Negative charged surface: 207.095  Volume: 425
  Hydrophobic surface: 586.859  Hydrophilic surface: 64.208
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03060554
PUBCHEM-ZINC03730079