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


NCID-ZINC05179621

 MMsINC code: MMs02446024
Type: Tautomer
Formula: C18H24ClN3
SMILES:   Clc1cc2nccc(NC(\C=C/CN(CC)CC)C)c2cc1
InChI:   InChI=1/C18H24ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h6-11,13-14H,4-5,12H2,1-3H3,(H,20,21)/b7-6-/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)=77.0519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.864 g/mol  logS: -3.88951  SlogP: 4.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10148  Sterimol/B1: 2.26197  Sterimol/B2: 2.4626  Sterimol/B3: 5.44223
  Sterimol/B4: 6.52254  Sterimol/L: 17.5598 
 
 Surface and Volume Properties
  Accessible surface: 597.893  Positive charged surface: 369.851  Negative charged surface: 222.145  Volume: 326.625
  Hydrophobic surface: 485.265  Hydrophilic surface: 112.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs02446023
NCID-ZINC05179621