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


NCID-ZINC05390451

 MMsINC code: MMs02458377
Type: Ionized
Formula: C19H32N3+
SMILES:   [NH+]1(CCCCC1)CC/C(=N\C(C)(C)C)/Nc1ccccc1C
InChI:   InChI=1/C19H31N3/c1-16-10-6-7-11-17(16)20-18(21-19(2,3)4)12-15-22-13-8-5-9-14-22/h6-7,10-11H,5,8-9,12-15H2,1-4H3,(H,20,21)/p+1

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)=49.6497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.486 g/mol  logS: -3.33341  SlogP: 3.06282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157516  Sterimol/B1: 2.15325  Sterimol/B2: 5.19071  Sterimol/B3: 5.80775
  Sterimol/B4: 8.13114  Sterimol/L: 13.9922 
 
 Surface and Volume Properties
  Accessible surface: 617.571  Positive charged surface: 462.047  Negative charged surface: 155.523  Volume: 345.75
  Hydrophobic surface: 547.384  Hydrophilic surface: 70.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02458375
NCID-ZINC05390451