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


COMGENEX-ZINC04762847

 MMsINC code: MMs01158741
Type: Neutral
Formula: C18H26N4O
SMILES:   O=C1N(CC)C(=Nc2c1cccc2)C(N1CC(NCC1)C)CC
InChI:   InChI=1/C18H26N4O/c1-4-16(21-11-10-19-13(3)12-21)17-20-15-9-7-6-8-14(15)18(23)22(17)5-2/h6-9,13,16,19H,4-5,10-12H2,1-3H3/t13-,16-/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)=87.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -3.08253  SlogP: 2.2646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192878  Sterimol/B1: 2.44689  Sterimol/B2: 2.57285  Sterimol/B3: 6.9052
  Sterimol/B4: 7.67232  Sterimol/L: 15.4567 
 
 Surface and Volume Properties
  Accessible surface: 546.455  Positive charged surface: 387.291  Negative charged surface: 159.164  Volume: 322.625
  Hydrophobic surface: 437.562  Hydrophilic surface: 108.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01158742
COMGENEX-ZINC04762847