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


CHEMBLOCK-ZINC01056729

 MMsINC code: MMs00511314
Type: Ionized
Formula: C21H30N3O3+
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1)C[NH+]1CCCCC1)c1cc(ccc1C)C
InChI:   InChI=1/C21H29N3O3/c1-4-27-20(25)18-17(13-24-10-6-5-7-11-24)22-21(26)23-19(18)16-12-14(2)8-9-15(16)3/h8-9,12,19H,4-7,10-11,13H2,1-3H3,(H2,22,23,26)/p+1/t19-/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)=7.78689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.4129  SlogP: 1.63884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139965  Sterimol/B1: 2.32989  Sterimol/B2: 3.59706  Sterimol/B3: 5.46716
  Sterimol/B4: 9.59698  Sterimol/L: 15.9913 
 
 Surface and Volume Properties
  Accessible surface: 647.369  Positive charged surface: 461.242  Negative charged surface: 186.127  Volume: 382.5
  Hydrophobic surface: 500.913  Hydrophilic surface: 146.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00511313
CHEMBLOCK-ZINC01056729