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


CHEMDIV-ZINC01295611

 MMsINC code: MMs00865177
Type: Ionized
Formula: C21H30N3O2+
SMILES:   O=C1N(CCc2c1n(c1c2cccc1)CC(O)C[NH+]1CCCCCC1)C
InChI:   InChI=1/C21H29N3O2/c1-22-13-10-18-17-8-4-5-9-19(17)24(20(18)21(22)26)15-16(25)14-23-11-6-2-3-7-12-23/h4-5,8-9,16,25H,2-3,6-7,10-15H2,1H3/p+1/t16-/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)=43.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -2.5726  SlogP: 1.35557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092191  Sterimol/B1: 1.969  Sterimol/B2: 3.5146  Sterimol/B3: 4.61666
  Sterimol/B4: 10.8478  Sterimol/L: 14.9535 
 
 Surface and Volume Properties
  Accessible surface: 622.395  Positive charged surface: 494.286  Negative charged surface: 123.105  Volume: 363.875
  Hydrophobic surface: 574.298  Hydrophilic surface: 48.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00865176
CHEMDIV-ZINC01295611