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


COMGENEX-ZINC04782072

 MMsINC code: MMs01160558
Type: Neutral
Formula: C25H28ClN3O
SMILES:   Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCN1CCCCC1)-c1ccccc1
InChI:   InChI=1/C25H28ClN3O/c1-19-23(25(30)27-14-17-28-15-6-3-7-16-28)18-24(20-10-12-21(26)13-11-20)29(19)22-8-4-2-5-9-22/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3,(H,27,30)

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)=99.9021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.972 g/mol  logS: -5.787  SlogP: 5.32182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300308  Sterimol/B1: 1.969  Sterimol/B2: 3.36637  Sterimol/B3: 3.65732
  Sterimol/B4: 10.3818  Sterimol/L: 20.0185 
 
 Surface and Volume Properties
  Accessible surface: 725.483  Positive charged surface: 451.796  Negative charged surface: 273.687  Volume: 418.875
  Hydrophobic surface: 679.995  Hydrophilic surface: 45.488
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01160559
COMGENEX-ZINC04782072