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


COMGENEX-ZINC06675880

 MMsINC code: MMs01178225
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1ccnc1CN(C(=O)c1c2c(ncc1)cccc2)C(CCc1ccccc1)C
InChI:   InChI=1/C24H23N3OS/c1-18(11-12-19-7-3-2-4-8-19)27(17-23-26-15-16-29-23)24(28)21-13-14-25-22-10-6-5-9-20(21)22/h2-10,13-16,18H,11-12,17H2,1H3/t18-/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)=111.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -4.84126  SlogP: 5.62137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138164  Sterimol/B1: 2.85878  Sterimol/B2: 3.52211  Sterimol/B3: 4.58394
  Sterimol/B4: 7.88115  Sterimol/L: 17.3405 
 
 Surface and Volume Properties
  Accessible surface: 639.622  Positive charged surface: 375.859  Negative charged surface: 261.447  Volume: 392.625
  Hydrophobic surface: 582.187  Hydrophilic surface: 57.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.