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


PUBCHEM-ZINC06934467

 MMsINC code: MMs03907525
Type: Neutral
Formula: C19H22N4O4
SMILES:   o1cc(nc1C(N)CC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C19H22N4O4/c1-3-13(20)18-23-16(10-27-18)17(24)22-15(19(25)26-2)8-11-9-21-14-7-5-4-6-12(11)14/h4-7,9-10,13,15,21H,3,8,20H2,1-2H3,(H,22,24)/t13-,15-/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)=71.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -3.05162  SlogP: 2.17527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894394  Sterimol/B1: 2.53976  Sterimol/B2: 6.06742  Sterimol/B3: 6.10807
  Sterimol/B4: 7.19958  Sterimol/L: 17.0465 
 
 Surface and Volume Properties
  Accessible surface: 667.449  Positive charged surface: 428.415  Negative charged surface: 235.107  Volume: 349.75
  Hydrophobic surface: 468.351  Hydrophilic surface: 199.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.