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


IBS-ZINC02260196

 MMsINC code: MMs01817422
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C1N(N=C(c2c1cccc2)c1ccccc1)CCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-18(19-10-4-2-5-11-19)26-23(29)16-17-28-25(30)22-15-9-8-14-21(22)24(27-28)20-12-6-3-7-13-20/h2-15,18H,16-17H2,1H3,(H,26,29)/t18-/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)=108.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.00296  SlogP: 4.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741331  Sterimol/B1: 3.04585  Sterimol/B2: 3.90359  Sterimol/B3: 5.73034
  Sterimol/B4: 8.2734  Sterimol/L: 17.9481 
 
 Surface and Volume Properties
  Accessible surface: 707.366  Positive charged surface: 408.88  Negative charged surface: 298.486  Volume: 393
  Hydrophobic surface: 613.527  Hydrophilic surface: 93.839
 
 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.