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


NANOSIN-ZINC03898842

 MMsINC code: MMs02203561
Type: Neutral
Formula: C25H29NO2
SMILES:   O(C)c1ccc(cc1)\C=N/c1ccc(cc1)\C=C\1/C(=O)C(CCC/1C)C(C)C
InChI:   InChI=1/C25H29NO2/c1-17(2)23-14-5-18(3)24(25(23)27)15-19-6-10-21(11-7-19)26-16-20-8-12-22(28-4)13-9-20/h6-13,15-18,23H,5,14H2,1-4H3/b24-15-,26-16-/t18-,23+/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)=142.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.512 g/mol  logS: -6.55742  SlogP: 6.1004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0947029  Sterimol/B1: 2.45153  Sterimol/B2: 4.38112  Sterimol/B3: 4.45262
  Sterimol/B4: 8.95337  Sterimol/L: 16.3912 
 
 Surface and Volume Properties
  Accessible surface: 662.532  Positive charged surface: 484.808  Negative charged surface: 177.724  Volume: 393.125
  Hydrophobic surface: 560.159  Hydrophilic surface: 102.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.