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


CHEMDIV-ZINC04778570

 MMsINC code: MMs00953215
Type: Neutral
Formula: C23H36N4O2
SMILES:   O=C(NC(CC(C)C)C(=O)N1CCN(CC1)c1ncccc1)C1CCC(CC1)C
InChI:   InChI=1/C23H36N4O2/c1-17(2)16-20(25-22(28)19-9-7-18(3)8-10-19)23(29)27-14-12-26(13-15-27)21-6-4-5-11-24-21/h4-6,11,17-20H,7-10,12-16H2,1-3H3,(H,25,28)/t18-,19+,20-/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)=148.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.567 g/mol  logS: -4.68256  SlogP: 3.0874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133373  Sterimol/B1: 2.12445  Sterimol/B2: 2.98866  Sterimol/B3: 6.7836
  Sterimol/B4: 9.00202  Sterimol/L: 16.8018 
 
 Surface and Volume Properties
  Accessible surface: 693.693  Positive charged surface: 526.708  Negative charged surface: 166.985  Volume: 413.75
  Hydrophobic surface: 584.009  Hydrophilic surface: 109.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.