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


ASINEX-ZINC01350329

 MMsINC code: MMs00242726
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1cc(NC(=O)N2CC(CCC2)c2[nH]c3cc(C)c(cc3n2)C)ccc1
InChI:   InChI=1/C21H23ClN4O/c1-13-9-18-19(10-14(13)2)25-20(24-18)15-5-4-8-26(12-15)21(27)23-17-7-3-6-16(22)11-17/h3,6-7,9-11,15H,4-5,8,12H2,1-2H3,(H,23,27)(H,24,25)/t15-/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)=64.1467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -5.51216  SlogP: 5.24464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477994  Sterimol/B1: 2.55585  Sterimol/B2: 4.87059  Sterimol/B3: 5.18893
  Sterimol/B4: 7.02723  Sterimol/L: 19.6785 
 
 Surface and Volume Properties
  Accessible surface: 657.867  Positive charged surface: 384.674  Negative charged surface: 273.193  Volume: 362.75
  Hydrophobic surface: 588.936  Hydrophilic surface: 68.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.