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


COMGENEX-ZINC04562537

 MMsINC code: MMs01146899
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(NCc1ccccc1)CCN(C(C)c1ccccc1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C26H29N3O2/c1-20-10-9-15-24(18-20)28-26(31)29(21(2)23-13-7-4-8-14-23)17-16-25(30)27-19-22-11-5-3-6-12-22/h3-15,18,21H,16-17,19H2,1-2H3,(H,27,30)(H,28,31)/t21-/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)=92.2492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.71362  SlogP: 5.65852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11583  Sterimol/B1: 4.21912  Sterimol/B2: 4.9487  Sterimol/B3: 5.06344
  Sterimol/B4: 7.40489  Sterimol/L: 19.6231 
 
 Surface and Volume Properties
  Accessible surface: 745.073  Positive charged surface: 451.775  Negative charged surface: 293.298  Volume: 425.875
  Hydrophobic surface: 656.147  Hydrophilic surface: 88.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.