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


PUBCHEM-ZINC00640955

 MMsINC code: MMs02718266
Type: Neutral
Formula: C21H36N4O2
SMILES:   O=C(Nc1cc(NC(=O)NC(CC(C)C)C)ccc1C)NC(CC(C)C)C
InChI:   InChI=1/C21H36N4O2/c1-13(2)10-16(6)22-20(26)24-18-9-8-15(5)19(12-18)25-21(27)23-17(7)11-14(3)4/h8-9,12-14,16-17H,10-11H2,1-7H3,(H2,22,24,26)(H2,23,25,27)/t16-,17+/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)=36.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.545 g/mol  logS: -5.40523  SlogP: 5.10722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595878  Sterimol/B1: 2.19138  Sterimol/B2: 4.41018  Sterimol/B3: 4.50731
  Sterimol/B4: 8.86657  Sterimol/L: 20.4767 
 
 Surface and Volume Properties
  Accessible surface: 738.914  Positive charged surface: 514.992  Negative charged surface: 223.921  Volume: 403.5
  Hydrophobic surface: 526.87  Hydrophilic surface: 212.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.