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


COMGENEX-ZINC06833306

 MMsINC code: MMs01212598
Type: Neutral
Formula: C23H32N2O4
SMILES:   O1CCCC1CNC(=O)C1N(C(=O)Cc2ccccc2)C2(OC1)CCC(CC2)C
InChI:   InChI=1/C23H32N2O4/c1-17-9-11-23(12-10-17)25(21(26)14-18-6-3-2-4-7-18)20(16-29-23)22(27)24-15-19-8-5-13-28-19/h2-4,6-7,17,19-20H,5,8-16H2,1H3,(H,24,27)/t17-,19-,20+,23+/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)=117.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.68788  SlogP: 2.65807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846455  Sterimol/B1: 2.65692  Sterimol/B2: 3.49893  Sterimol/B3: 3.94731
  Sterimol/B4: 10.8025  Sterimol/L: 18.1536 
 
 Surface and Volume Properties
  Accessible surface: 694.88  Positive charged surface: 508.523  Negative charged surface: 186.357  Volume: 397.75
  Hydrophobic surface: 616.426  Hydrophilic surface: 78.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.