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


COMGENEX-ZINC06690812

 MMsINC code: MMs01186356
Type: Neutral
Formula: C23H28N4O4
SMILES:   O(CCn1c2c(nc1C(NC(=O)NCCC)Cc1ccccc1)cc(cc2)C(O)=O)C
InChI:   InChI=1/C23H28N4O4/c1-3-11-24-23(30)26-19(14-16-7-5-4-6-8-16)21-25-18-15-17(22(28)29)9-10-20(18)27(21)12-13-31-2/h4-10,15,19H,3,11-14H2,1-2H3,(H,28,29)(H2,24,26,30)/t19-/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)=40.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -3.98815  SlogP: 3.73577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0944165  Sterimol/B1: 2.51023  Sterimol/B2: 3.48448  Sterimol/B3: 5.50222
  Sterimol/B4: 9.8246  Sterimol/L: 18.2485 
 
 Surface and Volume Properties
  Accessible surface: 716.565  Positive charged surface: 492.605  Negative charged surface: 223.96  Volume: 413.125
  Hydrophobic surface: 527.861  Hydrophilic surface: 188.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01186357
COMGENEX-ZINC06690812