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


IBS-ZINC02231306

 MMsINC code: MMs01810439
Type: Neutral
Formula: C19H21N5O4
SMILES:   O=C1NC(=O)N(c2nc3n(c12)CC(CN3c1ccc(cc1)C(OCC)=O)C)C
InChI:   InChI=1/C19H21N5O4/c1-4-28-17(26)12-5-7-13(8-6-12)23-9-11(2)10-24-14-15(20-18(23)24)22(3)19(27)21-16(14)25/h5-8,11H,4,9-10H2,1-3H3,(H,21,25,27)/t11-/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)=25.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.408 g/mol  logS: -4.40865  SlogP: 2.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021727  Sterimol/B1: 2.55125  Sterimol/B2: 3.43374  Sterimol/B3: 5.14837
  Sterimol/B4: 7.79436  Sterimol/L: 17.3779 
 
 Surface and Volume Properties
  Accessible surface: 639.043  Positive charged surface: 438.672  Negative charged surface: 200.37  Volume: 347.5
  Hydrophobic surface: 407.117  Hydrophilic surface: 231.926
 
 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.