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


PUBCHEM-ZINC05979010

 MMsINC code: MMs03474348
Type: Neutral
Formula: C20H24N4O4
SMILES:   o1cc(nc1C(N)CCC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C20H24N4O4/c1-3-6-14(21)19-24-17(11-28-19)18(25)23-16(20(26)27-2)9-12-10-22-15-8-5-4-7-13(12)15/h4-5,7-8,10-11,14,16,22H,3,6,9,21H2,1-2H3,(H,23,25)/t14-,16+/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)=71.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -3.56684  SlogP: 2.56537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779666  Sterimol/B1: 3.17602  Sterimol/B2: 4.66986  Sterimol/B3: 5.85136
  Sterimol/B4: 5.88623  Sterimol/L: 17.4225 
 
 Surface and Volume Properties
  Accessible surface: 652.573  Positive charged surface: 435.092  Negative charged surface: 214.411  Volume: 364.625
  Hydrophobic surface: 451.607  Hydrophilic surface: 200.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.