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


PUBCHEM-ZINC05957847

 MMsINC code: MMs03460610
Type: Neutral
Formula: C18H19ClN4O
SMILES:   Clc1c2nc3c(cccc3C(=O)NCCN(C)C)c(N)c2ccc1
InChI:   InChI=1/C18H19ClN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)

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)=117.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.83 g/mol  logS: -4.31929  SlogP: 2.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147473  Sterimol/B1: 2.42242  Sterimol/B2: 3.7965  Sterimol/B3: 5.71685
  Sterimol/B4: 5.8774  Sterimol/L: 17.5165 
 
 Surface and Volume Properties
  Accessible surface: 588.209  Positive charged surface: 382.921  Negative charged surface: 193.357  Volume: 320.625
  Hydrophobic surface: 491.909  Hydrophilic surface: 96.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03460611
PUBCHEM-ZINC05957847