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


CHEMDIV-ZINC06785506

 MMsINC code: MMs01023335
Type: Ionized
Formula: C19H29N4O2+
SMILES:   O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)N1CC[NH+](CC1)CC
InChI:   InChI=1/C19H28N4O2/c1-4-13(3)17-18(24)21-16-12-14(6-7-15(16)20-17)19(25)23-10-8-22(5-2)9-11-23/h6-7,12-13,17,20H,4-5,8-11H2,1-3H3,(H,21,24)/p+1/t13-,17-/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)=101.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -3.16793  SlogP: 0.8259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565925  Sterimol/B1: 3.62007  Sterimol/B2: 3.84114  Sterimol/B3: 4.00946
  Sterimol/B4: 5.3076  Sterimol/L: 18.9101 
 
 Surface and Volume Properties
  Accessible surface: 626.843  Positive charged surface: 471.948  Negative charged surface: 154.895  Volume: 350.125
  Hydrophobic surface: 436.638  Hydrophilic surface: 190.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01023334
CHEMDIV-ZINC06785506