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


CHEMDIV-ZINC03049817

 MMsINC code: MMs00908430
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)CC(=O)NCc1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-18-25(30)28(17-23(29)26-16-19-10-4-2-5-11-19)22-15-9-8-14-21(22)24(27-18)20-12-6-3-7-13-20/h2-15,18H,16-17H2,1H3,(H,26,29)/t18-/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)=158.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.06508  SlogP: 3.8419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164815  Sterimol/B1: 2.50467  Sterimol/B2: 3.3885  Sterimol/B3: 6.55671
  Sterimol/B4: 9.35138  Sterimol/L: 16.933 
 
 Surface and Volume Properties
  Accessible surface: 682.93  Positive charged surface: 404.573  Negative charged surface: 278.357  Volume: 391.25
  Hydrophobic surface: 584.015  Hydrophilic surface: 98.915
 
 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.