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


COMGENEX-ZINC06696978

 MMsINC code: MMs01188931
Type: Neutral
Formula: C19H25N3O4
SMILES:   O1CCCC1Cn1c2c(nc1C(NC(=O)C(C)C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C19H25N3O4/c1-11(2)18(23)20-12(3)17-21-15-9-13(19(24)25)6-7-16(15)22(17)10-14-5-4-8-26-14/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3,(H,20,23)(H,24,25)/t12-,14-/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)=40.8805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.07907  SlogP: 3.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155986  Sterimol/B1: 2.10083  Sterimol/B2: 2.8181  Sterimol/B3: 6.83353
  Sterimol/B4: 8.68056  Sterimol/L: 16.5108 
 
 Surface and Volume Properties
  Accessible surface: 616.207  Positive charged surface: 420.518  Negative charged surface: 195.689  Volume: 346.875
  Hydrophobic surface: 420.162  Hydrophilic surface: 196.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01188932
COMGENEX-ZINC06696978