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


PUBCHEM-ZINC05361234

 MMsINC code: MMs03248691
Type: Neutral
Formula: C19H21N5O5
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(OCC(=O)NC(C)c1ccccc1)=O)C
InChI:   InChI=1/C19H21N5O5/c1-12(13-7-5-4-6-8-13)21-14(25)10-29-15(26)9-24-11-20-17-16(24)18(27)23(3)19(28)22(17)2/h4-8,11-12H,9-10H2,1-3H3,(H,21,25)/t12-/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)=20.4242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.407 g/mol  logS: -3.36418  SlogP: 1.3074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05839  Sterimol/B1: 2.75254  Sterimol/B2: 3.07885  Sterimol/B3: 5.9344
  Sterimol/B4: 6.93809  Sterimol/L: 20.4165 
 
 Surface and Volume Properties
  Accessible surface: 683.895  Positive charged surface: 476.344  Negative charged surface: 207.55  Volume: 362.375
  Hydrophobic surface: 505.233  Hydrophilic surface: 178.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.