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


IFLAB-ZINC04373173

 MMsINC code: MMs02048829
Type: Neutral
Formula: C16H23N3O3
SMILES:   O=C1N(CC(NC(OCCN(C)C)=O)C1)c1ccc(cc1)C
InChI:   InChI=1/C16H23N3O3/c1-12-4-6-14(7-5-12)19-11-13(10-15(19)20)17-16(21)22-9-8-18(2)3/h4-7,13H,8-11H2,1-3H3,(H,17,21)/t13-/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)=49.7993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -2.13294  SlogP: 1.38812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639327  Sterimol/B1: 2.63904  Sterimol/B2: 3.40404  Sterimol/B3: 3.75936
  Sterimol/B4: 7.5914  Sterimol/L: 17.6649 
 
 Surface and Volume Properties
  Accessible surface: 593.912  Positive charged surface: 446.114  Negative charged surface: 147.798  Volume: 304.5
  Hydrophobic surface: 500.729  Hydrophilic surface: 93.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02048830
IFLAB-ZINC04373173