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


CHEMBRIDGE-ZINC04058605

 MMsINC code: MMs00761014
Type: Neutral
Formula: C16H23N5O2
SMILES:   O(C)c1ccc(OC)cc1NC=1NC(=NC2(N=1)CCCCC2)N
InChI:   InChI=1/C16H23N5O2/c1-22-11-6-7-13(23-2)12(10-11)18-15-19-14(17)20-16(21-15)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H4,17,18,19,20,21)

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)=36.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.393 g/mol  logS: -3.72895  SlogP: 2.05  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144114  Sterimol/B1: 2.31559  Sterimol/B2: 2.44927  Sterimol/B3: 5.57271
  Sterimol/B4: 8.88594  Sterimol/L: 12.7876 
 
 Surface and Volume Properties
  Accessible surface: 549.356  Positive charged surface: 453.547  Negative charged surface: 95.8084  Volume: 307.5
  Hydrophobic surface: 409.726  Hydrophilic surface: 139.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.