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


COMGENEX-ZINC04461021

 MMsINC code: MMs01140714
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)NCc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H24N4O2/c1-16-10-12-18(13-11-16)20-24-21(28-25-20)19-9-5-6-14-26(19)22(27)23-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3,(H,23,27)/t19-/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)=82.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -6.06106  SlogP: 4.84372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652213  Sterimol/B1: 3.30185  Sterimol/B2: 3.53435  Sterimol/B3: 4.15206
  Sterimol/B4: 9.03975  Sterimol/L: 18.6708 
 
 Surface and Volume Properties
  Accessible surface: 678.546  Positive charged surface: 435.589  Negative charged surface: 242.957  Volume: 367.375
  Hydrophobic surface: 614.57  Hydrophilic surface: 63.976
 
 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.