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


NCID-ZINC05579253

 MMsINC code: MMs02477523
Type: Neutral
Formula: C17H22N4O5
SMILES:   O=C1NC(=O)N(C(OCCN(O)C(=O)N)C)C(Cc2ccccc2)=C1C
InChI:   InChI=1/C17H22N4O5/c1-11-14(10-13-6-4-3-5-7-13)21(17(24)19-15(11)22)12(2)26-9-8-20(25)16(18)23/h3-7,12,25H,8-10H2,1-2H3,(H2,18,23)(H,19,22,24)/t12-/m0/s1

Download   format file 
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)=60.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.386 g/mol  logS: -2.72593  SlogP: 1.18737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166632  Sterimol/B1: 2.72609  Sterimol/B2: 3.72514  Sterimol/B3: 5.77309
  Sterimol/B4: 7.5715  Sterimol/L: 14.4634 
 
 Surface and Volume Properties
  Accessible surface: 584.805  Positive charged surface: 355.931  Negative charged surface: 228.874  Volume: 330.25
  Hydrophobic surface: 326.005  Hydrophilic surface: 258.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.