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


CHEMDIV-ZINC06785416

 MMsINC code: MMs01023281
Type: Ionized
Formula: C19H31N4O2+
SMILES:   O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C19H30N4O2/c1-5-23(6-2)10-9-20-18(24)14-7-8-15-16(12-14)22-19(25)17(21-15)11-13(3)4/h7-8,12-13,17,21H,5-6,9-11H2,1-4H3,(H,20,24)(H,22,25)/p+1/t17-/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)=74.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.483 g/mol  logS: -3.76574  SlogP: 1.1198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365621  Sterimol/B1: 2.04417  Sterimol/B2: 2.94219  Sterimol/B3: 4.64539
  Sterimol/B4: 7.10691  Sterimol/L: 19.633 
 
 Surface and Volume Properties
  Accessible surface: 671.817  Positive charged surface: 488.926  Negative charged surface: 182.891  Volume: 366.125
  Hydrophobic surface: 456.145  Hydrophilic surface: 215.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01023280
CHEMDIV-ZINC06785416