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


NCID-ZINC05188857

 MMsINC code: MMs02447139
Type: Tautomer
Formula: C22H27Cl2N3
SMILES:   Clc1cc2nc3c(ccc(Cl)c3)c(NC(CCCN(CC)CC)C)c2cc1
InChI:   InChI=1/C22H27Cl2N3/c1-4-27(5-2)12-6-7-15(3)25-22-18-10-8-16(23)13-20(18)26-21-14-17(24)9-11-19(21)22/h8-11,13-15H,4-7,12H2,1-3H3,(H,25,26)/t15-/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)=123.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.385 g/mol  logS: -6.3682  SlogP: 6.6172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757681  Sterimol/B1: 4.03313  Sterimol/B2: 4.34613  Sterimol/B3: 5.95341
  Sterimol/B4: 6.75744  Sterimol/L: 17.3544 
 
 Surface and Volume Properties
  Accessible surface: 676.083  Positive charged surface: 369.133  Negative charged surface: 299.577  Volume: 392.375
  Hydrophobic surface: 577.089  Hydrophilic surface: 98.994
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02447138
NCID-ZINC05188857