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


IBS-ZINC05477962

 MMsINC code: MMs01951380
Type: Neutral
Formula: C19H22N4O3
SMILES:   O(C)c1cc2[nH]c3c(ncnc3N3CC(CCC3)C(OCC)=O)c2cc1
InChI:   InChI=1/C19H22N4O3/c1-3-26-19(24)12-5-4-8-23(10-12)18-17-16(20-11-21-18)14-7-6-13(25-2)9-15(14)22-17/h6-7,9,11-12,22H,3-5,8,10H2,1-2H3/t12-/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)=85.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -3.72641  SlogP: 2.8992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189639  Sterimol/B1: 2.49184  Sterimol/B2: 3.67681  Sterimol/B3: 3.93962
  Sterimol/B4: 6.37889  Sterimol/L: 20.9997 
 
 Surface and Volume Properties
  Accessible surface: 624.419  Positive charged surface: 461.971  Negative charged surface: 156.791  Volume: 334.875
  Hydrophobic surface: 474.348  Hydrophilic surface: 150.071
 
 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.