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


AURORAFEINCHEMIE-ZINC04073667

 MMsINC code: MMs00466518
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(C1=O)C1CCCCCC1)C
InChI:   InChI=1/C23H29N3O3/c1-23-21-17(18-13-16(29-2)9-10-19(18)24-21)11-12-26(23)20(27)14-25(22(23)28)15-7-5-3-4-6-8-15/h9-10,13,15,24H,3-8,11-12,14H2,1-2H3/t23-/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)=144.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.63108  SlogP: 3.65287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910305  Sterimol/B1: 2.25632  Sterimol/B2: 3.45116  Sterimol/B3: 5.96901
  Sterimol/B4: 7.27244  Sterimol/L: 18.2726 
 
 Surface and Volume Properties
  Accessible surface: 640.603  Positive charged surface: 463.274  Negative charged surface: 172.457  Volume: 380.625
  Hydrophobic surface: 544.436  Hydrophilic surface: 96.167
 
 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.