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


IFLAB-ZINC04318013

 MMsINC code: MMs02040848
Type: Neutral
Formula: C18H22N6O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COCC=C)NCc1cccnc1)C
InChI:   InChI=1/C18H22N6O4/c1-3-7-28-11-13(25)10-24-14-15(23(2)18(27)22-16(14)26)21-17(24)20-9-12-5-4-6-19-8-12/h3-6,8,13,25H,1,7,9-11H2,2H3,(H,20,21)(H,22,26,27)/t13-/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)=12.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.412 g/mol  logS: -2.13861  SlogP: 1.2861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846184  Sterimol/B1: 2.57064  Sterimol/B2: 4.36062  Sterimol/B3: 4.49485
  Sterimol/B4: 10.9793  Sterimol/L: 16.7039 
 
 Surface and Volume Properties
  Accessible surface: 675.918  Positive charged surface: 489.129  Negative charged surface: 186.789  Volume: 356.625
  Hydrophobic surface: 419.768  Hydrophilic surface: 256.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.