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


COMGENEX-ZINC04606576

 MMsINC code: MMs01151530
Type: Ionized
Formula: C21H36N3O3+
SMILES:   O(C)c1cc(ccc1)C(=O)\N=C(/OC(C)C)\NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C21H35N3O3/c1-7-24(8-2)14-10-11-17(5)22-21(27-16(3)4)23-20(25)18-12-9-13-19(15-18)26-6/h9,12-13,15-17H,7-8,10-11,14H2,1-6H3,(H,22,23,25)/p+1/t17-/m0/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)=22.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.537 g/mol  logS: -4.05338  SlogP: 2.2994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159248  Sterimol/B1: 3.7498  Sterimol/B2: 5.1737  Sterimol/B3: 6.00355
  Sterimol/B4: 8.73945  Sterimol/L: 17.6408 
 
 Surface and Volume Properties
  Accessible surface: 746.85  Positive charged surface: 561.492  Negative charged surface: 185.359  Volume: 412.875
  Hydrophobic surface: 595.712  Hydrophilic surface: 151.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01151529
COMGENEX-ZINC04606576