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


PUBCHEM-ZINC05296006

 MMsINC code: MMs03234593
Type: Neutral
Formula: C24H28N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1n[nH]c2c1CC(CC2)CC(C)(C)C
InChI:   InChI=1/C24H28N4O2/c1-24(2,3)13-15-8-10-20-18(12-15)22(27-26-20)23(30)28-25-14-19-17-7-5-4-6-16(17)9-11-21(19)29/h4-7,9,11,14-15,29H,8,10,12-13H2,1-3H3,(H,26,27)(H,28,30)/b25-14+/t15-/m0/s1

Download   format file 
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)=157.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -7.30795  SlogP: 4.57344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226744  Sterimol/B1: 3.04721  Sterimol/B2: 3.55922  Sterimol/B3: 3.59906
  Sterimol/B4: 8.22987  Sterimol/L: 19.9482 
 
 Surface and Volume Properties
  Accessible surface: 693.296  Positive charged surface: 464.184  Negative charged surface: 218.551  Volume: 400.125
  Hydrophobic surface: 478.995  Hydrophilic surface: 214.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.