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


COMGENEX-ZINC06704900

 MMsINC code: MMs01189131
Type: Neutral
Formula: C27H35N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C27H35N3O2/c1-3-30-20-25(23-7-4-5-8-26(23)30)24(22-11-9-21(2)10-12-22)19-27(31)28-13-6-14-29-15-17-32-18-16-29/h4-5,7-12,20,24H,3,6,13-19H2,1-2H3,(H,28,31)/t24-/m1/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)=95.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -4.49304  SlogP: 4.59652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952611  Sterimol/B1: 2.23426  Sterimol/B2: 2.37733  Sterimol/B3: 8.28713
  Sterimol/B4: 10.7818  Sterimol/L: 20.0521 
 
 Surface and Volume Properties
  Accessible surface: 792.882  Positive charged surface: 589.118  Negative charged surface: 199.718  Volume: 453.25
  Hydrophobic surface: 715.323  Hydrophilic surface: 77.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01189132
COMGENEX-ZINC06704900