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


IBS-ZINC04995186

 MMsINC code: MMs01911116
Type: Neutral
Formula: C24H22N4O
SMILES:   O=C(N\N=C(\C)/c1cc2c(cc1)cccc2)c1[nH]nc(c1)-c1ccc(cc1)CC
InChI:   InChI=1/C24H22N4O/c1-3-17-8-10-19(11-9-17)22-15-23(27-26-22)24(29)28-25-16(2)20-13-12-18-6-4-5-7-21(18)14-20/h4-15H,3H2,1-2H3,(H,26,27)(H,28,29)/b25-16-

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)=120.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.467 g/mol  logS: -7.69547  SlogP: 4.94627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203751  Sterimol/B1: 2.09192  Sterimol/B2: 4.48151  Sterimol/B3: 5.32219
  Sterimol/B4: 6.68923  Sterimol/L: 20.7544 
 
 Surface and Volume Properties
  Accessible surface: 695.14  Positive charged surface: 380.516  Negative charged surface: 303.485  Volume: 382.5
  Hydrophobic surface: 556.888  Hydrophilic surface: 138.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.