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


COMGENEX-ZINC06832933

 MMsINC code: MMs01212231
Type: Neutral
Formula: C23H31N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)C1CCC1)C(=O)NC(C)C
InChI:   InChI=1/C23H31N3O4/c1-16(2)24-20(27)19-15-30-23(26(19)22(29)18-7-4-3-5-8-18)11-13-25(14-12-23)21(28)17-9-6-10-17/h3-5,7-8,16-17,19H,6,9-15H2,1-2H3,(H,24,27)/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)=262.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.04249  SlogP: 2.171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988178  Sterimol/B1: 3.98294  Sterimol/B2: 4.5576  Sterimol/B3: 4.69075
  Sterimol/B4: 6.51863  Sterimol/L: 17.6157 
 
 Surface and Volume Properties
  Accessible surface: 640.328  Positive charged surface: 331.12  Negative charged surface: 157.129  Volume: 396.875
  Hydrophobic surface: 542.376  Hydrophilic surface: 97.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.