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


CHEMDIV-ZINC04872928

 MMsINC code: MMs00959004
Type: Neutral
Formula: C24H45N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)NCCCN1CCCCC1CC)C1CCC(CC1)C
InChI:   InChI=1/C24H45N3O2/c1-5-19(4)22(26-23(28)20-13-11-18(3)12-14-20)24(29)25-15-9-17-27-16-8-7-10-21(27)6-2/h18-22H,5-17H2,1-4H3,(H,25,29)(H,26,28)/t18-,19-,20-,21-,22+/m0/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)=54.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.643 g/mol  logS: -4.93418  SlogP: 4.1144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609665  Sterimol/B1: 2.27835  Sterimol/B2: 5.30305  Sterimol/B3: 6.58834
  Sterimol/B4: 6.86912  Sterimol/L: 21.2209 
 
 Surface and Volume Properties
  Accessible surface: 780.15  Positive charged surface: 604.603  Negative charged surface: 175.547  Volume: 447.625
  Hydrophobic surface: 641.36  Hydrophilic surface: 138.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00959005
CHEMDIV-ZINC04872928