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


COMGENEX-ZINC06871912

 MMsINC code: MMs01218949
Type: Ionized
Formula: C21H25N2O5+
SMILES:   O1c2cc(ccc2OC1)C(=O)NCC1[NH+](CCc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C21H24N2O5/c1-23-7-6-13-8-18(25-2)19(26-3)10-15(13)16(23)11-22-21(24)14-4-5-17-20(9-14)28-12-27-17/h4-5,8-10,16H,6-7,11-12H2,1-3H3,(H,22,24)/p+1/t16-/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)=82.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.44 g/mol  logS: -3.41214  SlogP: 1.06987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270271  Sterimol/B1: 2.00673  Sterimol/B2: 4.42282  Sterimol/B3: 5.08357
  Sterimol/B4: 10.7606  Sterimol/L: 15.3936 
 
 Surface and Volume Properties
  Accessible surface: 631.333  Positive charged surface: 514.614  Negative charged surface: 116.72  Volume: 369.125
  Hydrophobic surface: 513.632  Hydrophilic surface: 117.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs01218948
COMGENEX-ZINC06871912