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


PUBCHEM-ZINC03695237

 MMsINC code: MMs03045632
Type: Neutral
Formula: C21H29ClN4
SMILES:   Clc1cc(C)c(-n2nc(c3CCCCNc23)C2CCCN(C2)CC)cc1
InChI:   InChI=1/C21H29ClN4/c1-3-25-12-6-7-16(14-25)20-18-8-4-5-11-23-21(18)26(24-20)19-10-9-17(22)13-15(19)2/h9-10,13,16,23H,3-8,11-12,14H2,1-2H3/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)=143.491 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: 0.127687  Sterimol/B1: 2.57471  Sterimol/B2: 5.78289  Sterimol/B3: 5.91255
  Sterimol/B4: 6.73179  Sterimol/L: 16.431 
 
 Surface and Volume Properties
  Accessible surface: 641.487  Positive charged surface: 439.396  Negative charged surface: 202.091  Volume: 373.25
  Hydrophobic surface: 591.631  Hydrophilic surface: 49.856
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03045633
PUBCHEM-ZINC03695237