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


COMGENEX-ZINC04560270

 MMsINC code: MMs01146078
Type: Ionized
Formula: C16H24N3O+
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C([NH2+]CCC)C
InChI:   InChI=1/C16H23N3O/c1-4-10-17-12(3)15-18-14-9-7-6-8-13(14)16(20)19(15)11-5-2/h6-9,12,17H,4-5,10-11H2,1-3H3/p+1/t12-/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)=34.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -3.21318  SlogP: 1.9443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901548  Sterimol/B1: 2.67456  Sterimol/B2: 4.36595  Sterimol/B3: 5.60854
  Sterimol/B4: 7.57396  Sterimol/L: 14.5248 
 
 Surface and Volume Properties
  Accessible surface: 551.992  Positive charged surface: 386.966  Negative charged surface: 165.026  Volume: 293
  Hydrophobic surface: 438.741  Hydrophilic surface: 113.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01146077
COMGENEX-ZINC04560270