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


ENAMINE-ZINC05902336

 MMsINC code: MMs01644983
Type: Neutral
Formula: C23H29ClN4O2
SMILES:   Clc1ccc(cc1)COCC(O)CN1CCN(CC1)Cc1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C23H29ClN4O2/c1-18-22(28-9-3-2-4-23(28)25-18)15-27-12-10-26(11-13-27)14-21(29)17-30-16-19-5-7-20(24)8-6-19/h2-9,21,29H,10-17H2,1H3/t21-/m1/s1

Download   format file 
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)=114.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.964 g/mol  logS: -3.4425  SlogP: 3.57052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412011  Sterimol/B1: 2.03066  Sterimol/B2: 3.07864  Sterimol/B3: 4.80187
  Sterimol/B4: 8.23687  Sterimol/L: 22.7631 
 
 Surface and Volume Properties
  Accessible surface: 750.136  Positive charged surface: 483.252  Negative charged surface: 266.884  Volume: 418
  Hydrophobic surface: 668.945  Hydrophilic surface: 81.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01644984
ENAMINE-ZINC05902336