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


IBS-ZINC05352855

 MMsINC code: MMs01944076
Type: Neutral
Formula: C22H24N4O2
SMILES:   O=C1NC(=O)N(C=2NCN(CC1=2)C(C)c1ccccc1)c1cccc(C)c1C
InChI:   InChI=1/C22H24N4O2/c1-14-8-7-11-19(15(14)2)26-20-18(21(27)24-22(26)28)12-25(13-23-20)16(3)17-9-5-4-6-10-17/h4-11,16,23H,12-13H2,1-3H3,(H,24,27,28)/t16-/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)=64.6112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.74394  SlogP: 3.29064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112249  Sterimol/B1: 2.89035  Sterimol/B2: 3.70652  Sterimol/B3: 5.86569
  Sterimol/B4: 6.74479  Sterimol/L: 16.9819 
 
 Surface and Volume Properties
  Accessible surface: 626.554  Positive charged surface: 385.539  Negative charged surface: 241.015  Volume: 366.75
  Hydrophobic surface: 478.008  Hydrophilic surface: 148.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.