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


PUBCHEM-ZINC05139347

 MMsINC code: MMs03211344
Type: Neutral
Formula: C20H28N4O2
SMILES:   Oc1cc2c3c(n(c2cc1)C)c(cnc3NCC(O)CN(CC)CC)C
InChI:   InChI=1/C20H28N4O2/c1-5-24(6-2)12-15(26)11-22-20-18-16-9-14(25)7-8-17(16)23(4)19(18)13(3)10-21-20/h7-10,15,25-26H,5-6,11-12H2,1-4H3,(H,21,22)/t15-/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)=99.6222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -2.41334  SlogP: 3.21432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446728  Sterimol/B1: 2.77234  Sterimol/B2: 5.40755  Sterimol/B3: 6.05935
  Sterimol/B4: 6.08411  Sterimol/L: 17.8053 
 
 Surface and Volume Properties
  Accessible surface: 647.878  Positive charged surface: 465.841  Negative charged surface: 170.681  Volume: 360.875
  Hydrophobic surface: 493.147  Hydrophilic surface: 154.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03211345
PUBCHEM-ZINC05139347