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


IFLAB-ZINC04163113

 MMsINC code: MMs02023319
Type: Ionized
Formula: C19H28N3O2+
SMILES:   O=C(C(=O)NC(CCC[NH+](CC)CC)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H27N3O2/c1-4-22(5-2)12-8-9-14(3)21-19(24)18(23)16-13-20-17-11-7-6-10-15(16)17/h6-7,10-11,13-14,20H,4-5,8-9,12H2,1-3H3,(H,21,24)/p+1/t14-/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)=49.9658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -3.41093  SlogP: 1.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147873  Sterimol/B1: 2.39282  Sterimol/B2: 2.47074  Sterimol/B3: 6.43152
  Sterimol/B4: 9.17414  Sterimol/L: 16.0777 
 
 Surface and Volume Properties
  Accessible surface: 647.713  Positive charged surface: 441.498  Negative charged surface: 199.895  Volume: 349.125
  Hydrophobic surface: 469.681  Hydrophilic surface: 178.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02023318
IFLAB-ZINC04163113