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


AURORAFEINCHEMIE-ZINC04084053

 MMsINC code: MMs00467666
Type: Neutral
Formula: C23H36N4O4
SMILES:   O(C)c1ccccc1CNC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)CC(C)C)C
InChI:   InChI=1/C23H36N4O4/c1-15(2)13-19(24)23(30)27-11-9-17(10-12-27)22(29)26-16(3)21(28)25-14-18-7-5-6-8-20(18)31-4/h5-8,15-17,19H,9-14,24H2,1-4H3,(H,25,28)(H,26,29)/t16-,19-/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)=88.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.565 g/mol  logS: -3.70739  SlogP: 1.6945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429945  Sterimol/B1: 2.42787  Sterimol/B2: 2.92865  Sterimol/B3: 4.46938
  Sterimol/B4: 8.93607  Sterimol/L: 20.6643 
 
 Surface and Volume Properties
  Accessible surface: 767.691  Positive charged surface: 558.672  Negative charged surface: 209.019  Volume: 436.875
  Hydrophobic surface: 556.287  Hydrophilic surface: 211.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00467667
AURORAFEINCHEMIE-ZINC04084053