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


PUBCHEM-ZINC06022861

 MMsINC code: MMs03498163
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)N\N=C\c1cccnc1
InChI:   InChI=1/C21H26N4O4/c1-21(2,3)29-20(27)24-18(15-28-14-16-8-5-4-6-9-16)19(26)25-23-13-17-10-7-11-22-12-17/h4-13,18H,14-15H2,1-3H3,(H,24,27)(H,25,26)/b23-13+/t18-/m0/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)=117.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.65367  SlogP: 2.9082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391412  Sterimol/B1: 2.18676  Sterimol/B2: 3.92067  Sterimol/B3: 4.8145
  Sterimol/B4: 10.2873  Sterimol/L: 20.0149 
 
 Surface and Volume Properties
  Accessible surface: 730.804  Positive charged surface: 499.664  Negative charged surface: 231.14  Volume: 392.125
  Hydrophobic surface: 549.852  Hydrophilic surface: 180.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.