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


ANALYTICONDISCOVERY-ZINC03838643

 MMsINC code: MMs00026038
Type: Neutral
Formula: C20H27N5O3
SMILES:   Oc1cc(ccc1)-c1nnn(c1)CC1N2CC(C(C1)CC2)C(=O)NCCOC
InChI:   InChI=1/C20H27N5O3/c1-28-8-6-21-20(27)18-12-24-7-5-14(18)9-16(24)11-25-13-19(22-23-25)15-3-2-4-17(26)10-15/h2-4,10,13-14,16,18,26H,5-9,11-12H2,1H3,(H,21,27)/t14-,16-,18+/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)=92.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -2.01555  SlogP: 1.3901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777289  Sterimol/B1: 2.23075  Sterimol/B2: 3.03095  Sterimol/B3: 5.237
  Sterimol/B4: 8.48252  Sterimol/L: 19.1203 
 
 Surface and Volume Properties
  Accessible surface: 675.485  Positive charged surface: 499.497  Negative charged surface: 175.988  Volume: 367.875
  Hydrophobic surface: 537.585  Hydrophilic surface: 137.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00026039
ANALYTICONDISCOVERY-ZINC03838643