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


PUBCHEM-ZINC06488691

 MMsINC code: MMs03763436
Type: Neutral
Formula: C17H22ClN3O
SMILES:   Clc1cc2c3N(CC(N(CC=C(C)C)C2C)C)C(=O)Nc3c1
InChI:   InChI=1/C17H22ClN3O/c1-10(2)5-6-20-11(3)9-21-16-14(12(20)4)7-13(18)8-15(16)19-17(21)22/h5,7-8,11-12H,6,9H2,1-4H3,(H,19,22)/t11-,12+/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)=143.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.836 g/mol  logS: -4.06659  SlogP: 4.5187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113087  Sterimol/B1: 2.44561  Sterimol/B2: 2.66357  Sterimol/B3: 4.41295
  Sterimol/B4: 9.27001  Sterimol/L: 13.5663 
 
 Surface and Volume Properties
  Accessible surface: 523.779  Positive charged surface: 310.63  Negative charged surface: 213.149  Volume: 303.375
  Hydrophobic surface: 403.465  Hydrophilic surface: 120.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03763437
PUBCHEM-ZINC06488691