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


COMGENEX-ZINC06688792

 MMsINC code: MMs01183814
Type: Neutral
Formula: C22H27N5O2
SMILES:   O1CCCC1C(=O)N(Cc1c(n(nc1C)C)C)Cc1nc([nH]c1)-c1ccccc1
InChI:   InChI=1/C22H27N5O2/c1-15-19(16(2)26(3)25-15)14-27(22(28)20-10-7-11-29-20)13-18-12-23-21(24-18)17-8-5-4-6-9-17/h4-6,8-9,12,20H,7,10-11,13-14H2,1-3H3,(H,23,24)/t20-/m1/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)=110.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -4.28757  SlogP: 4.02684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173893  Sterimol/B1: 2.3878  Sterimol/B2: 5.26233  Sterimol/B3: 5.34925
  Sterimol/B4: 6.89965  Sterimol/L: 16.9125 
 
 Surface and Volume Properties
  Accessible surface: 613.401  Positive charged surface: 429.969  Negative charged surface: 183.432  Volume: 387
  Hydrophobic surface: 520.397  Hydrophilic surface: 93.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.