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


ASINEX-ZINC04116303

 MMsINC code: MMs00304805
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccccc2OC)c1NCc1cccnc1)C
InChI:   InChI=1/C23H25N3O2S/c1-15-9-10-17-20(12-15)29-23(25-14-16-6-5-11-24-13-16)21(17)22(27)26-18-7-3-4-8-19(18)28-2/h3-8,11,13,15,25H,9-10,12,14H2,1-2H3,(H,26,27)/t15-/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)=103.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.28051  SlogP: 5.40724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118035  Sterimol/B1: 3.00436  Sterimol/B2: 4.21075  Sterimol/B3: 4.25136
  Sterimol/B4: 10.0676  Sterimol/L: 17.2915 
 
 Surface and Volume Properties
  Accessible surface: 702.67  Positive charged surface: 498.782  Negative charged surface: 203.888  Volume: 392
  Hydrophobic surface: 622.463  Hydrophilic surface: 80.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.