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


ASINEX-ZINC01347004

 MMsINC code: MMs00242123
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(Nc1ccc(cc1)C(C)(C)C)C1N(CCC1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C23H29N3O2/c1-16-7-11-19(12-8-16)25-22(28)26-15-5-6-20(26)21(27)24-18-13-9-17(10-14-18)23(2,3)4/h7-14,20H,5-6,15H2,1-4H3,(H,24,27)(H,25,28)/t20-/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)=108.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -6.36451  SlogP: 4.92752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079476  Sterimol/B1: 2.19216  Sterimol/B2: 3.87902  Sterimol/B3: 4.09954
  Sterimol/B4: 11.5147  Sterimol/L: 17.4324 
 
 Surface and Volume Properties
  Accessible surface: 705.875  Positive charged surface: 462.373  Negative charged surface: 243.503  Volume: 390.375
  Hydrophobic surface: 596.52  Hydrophilic surface: 109.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.