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


COMGENEX-ZINC06712306

 MMsINC code: MMs01191794
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCN1CCCC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H33N3O2/c1-3-29-19-24(22-11-4-5-12-25(22)29)23(20-9-8-10-21(17-20)31-2)18-26(30)27-13-16-28-14-6-7-15-28/h4-5,8-12,17,19,23H,3,6-7,13-16,18H2,1-2H3,(H,27,30)/t23-/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)=91.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -4.12863  SlogP: 4.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109096  Sterimol/B1: 2.35962  Sterimol/B2: 3.96669  Sterimol/B3: 8.02396
  Sterimol/B4: 8.49694  Sterimol/L: 18.8662 
 
 Surface and Volume Properties
  Accessible surface: 768.75  Positive charged surface: 569.044  Negative charged surface: 195.149  Volume: 434
  Hydrophobic surface: 692.306  Hydrophilic surface: 76.444
 
 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


MMs01191795
COMGENEX-ZINC06712306