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


COMGENEX-ZINC04711794

 MMsINC code: MMs01154415
Type: Ionized
Formula: C15H22N3O+
SMILES:   O=C1N(CC)C(=Nc2c1cccc2)C([NH2+]CC)CC
InChI:   InChI=1/C15H21N3O/c1-4-12(16-5-2)14-17-13-10-8-7-9-11(13)15(19)18(14)6-3/h7-10,12,16H,4-6H2,1-3H3/p+1/t12-/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)=31.4168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -3.01141  SlogP: 1.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249923  Sterimol/B1: 2.52229  Sterimol/B2: 4.63257  Sterimol/B3: 5.72418
  Sterimol/B4: 6.15657  Sterimol/L: 12.9311 
 
 Surface and Volume Properties
  Accessible surface: 510.538  Positive charged surface: 348.055  Negative charged surface: 162.482  Volume: 274.25
  Hydrophobic surface: 398.232  Hydrophilic surface: 112.306
 
 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:


MMs01154414
COMGENEX-ZINC04711794