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


CHEMDIV-ZINC03895709

 MMsINC code: MMs00917557
Type: Neutral
Formula: C20H37N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCC1N(CCC1)CC)C1CCC(CC1)C
InChI:   InChI=1/C20H37N3O2/c1-5-23-12-6-7-17(23)13-21-20(25)18(14(2)3)22-19(24)16-10-8-15(4)9-11-16/h14-18H,5-13H2,1-4H3,(H,21,25)(H,22,24)/t15-,16+,17-,18-/m1/s1

Download   format file 
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)=72.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.535 g/mol  logS: -3.81365  SlogP: 2.554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159204  Sterimol/B1: 2.19221  Sterimol/B2: 4.01125  Sterimol/B3: 6.43439
  Sterimol/B4: 8.24688  Sterimol/L: 14.8891 
 
 Surface and Volume Properties
  Accessible surface: 623.199  Positive charged surface: 478.512  Negative charged surface: 144.687  Volume: 377.75
  Hydrophobic surface: 509.357  Hydrophilic surface: 113.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00917558
CHEMDIV-ZINC03895709