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


PUBCHEM-ZINC03690881

 MMsINC code: MMs03043916
Type: Neutral
Formula: C21H29ClN4
SMILES:   Clc1cc(-n2nc(c3CCCCNc23)C2CCN(CC2)CC)ccc1C
InChI:   InChI=1/C21H29ClN4/c1-3-25-12-9-16(10-13-25)20-18-6-4-5-11-23-21(18)26(24-20)17-8-7-15(2)19(22)14-17/h7-8,14,16,23H,3-6,9-13H2,1-2H3

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)=133.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.944 g/mol  logS: -3.96867  SlogP: 4.78159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712092  Sterimol/B1: 2.76347  Sterimol/B2: 3.52846  Sterimol/B3: 4.56818
  Sterimol/B4: 8.57493  Sterimol/L: 17.4861 
 
 Surface and Volume Properties
  Accessible surface: 652.566  Positive charged surface: 455.947  Negative charged surface: 196.619  Volume: 373
  Hydrophobic surface: 604.016  Hydrophilic surface: 48.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03043917
PUBCHEM-ZINC03690881