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


COMGENEX-ZINC04720402

 MMsINC code: MMs01155534
Type: Neutral
Formula: C21H29N3O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)CC(O)CCCC)Cc1cc(ccc1)C
InChI:   InChI=1/C21H29N3O2/c1-3-4-8-17(25)13-24-10-9-19-18(14-24)21(26)23-20(22-19)12-16-7-5-6-15(2)11-16/h5-7,11,17,25H,3-4,8-10,12-14H2,1-2H3,(H,22,23,26)/t17-/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)=55.1483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -4.56381  SlogP: 2.57669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493036  Sterimol/B1: 4.04077  Sterimol/B2: 4.2251  Sterimol/B3: 4.231
  Sterimol/B4: 4.94598  Sterimol/L: 20.7698 
 
 Surface and Volume Properties
  Accessible surface: 674.844  Positive charged surface: 497.659  Negative charged surface: 177.186  Volume: 365.5
  Hydrophobic surface: 534.565  Hydrophilic surface: 140.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01155535
COMGENEX-ZINC04720402