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


NCID-ZINC05105989

 MMsINC code: MMs02442177
Type: Tautomer
Formula: C21H22Cl3N5
SMILES:   Clc1cc(Nc2nc(NC3CCCN(C3)CC)c3c(n2)cc(Cl)cc3)cc(Cl)c1
InChI:   InChI=1/C21H22Cl3N5/c1-2-29-7-3-4-16(12-29)25-20-18-6-5-13(22)11-19(18)27-21(28-20)26-17-9-14(23)8-15(24)10-17/h5-6,8-11,16H,2-4,7,12H2,1H3,(H2,25,26,27,28)/t16-/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)=54.4689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.801 g/mol  logS: -7.44455  SlogP: 6.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595717  Sterimol/B1: 2.69694  Sterimol/B2: 5.2874  Sterimol/B3: 5.34832
  Sterimol/B4: 9.04637  Sterimol/L: 17.9478 
 
 Surface and Volume Properties
  Accessible surface: 706.841  Positive charged surface: 368.507  Negative charged surface: 333.155  Volume: 398.375
  Hydrophobic surface: 630.444  Hydrophilic surface: 76.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02442176
NCID-ZINC05105989