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


CHEMBRIDGE-ZINC02677408

 MMsINC code: MMs00713133
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(N\C(=C\c1ccc(cc1)C(C)(C)C)\C(=O)NCCN(CC)CC)c1ccccc1
InChI:   InChI=1/C26H35N3O2/c1-6-29(7-2)18-17-27-25(31)23(28-24(30)21-11-9-8-10-12-21)19-20-13-15-22(16-14-20)26(3,4)5/h8-16,19H,6-7,17-18H2,1-5H3,(H,27,31)(H,28,30)/b23-19-

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)=147.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -6.61474  SlogP: 4.213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487994  Sterimol/B1: 1.98012  Sterimol/B2: 5.74251  Sterimol/B3: 5.90052
  Sterimol/B4: 6.77423  Sterimol/L: 19.8867 
 
 Surface and Volume Properties
  Accessible surface: 765.697  Positive charged surface: 495.892  Negative charged surface: 269.805  Volume: 445
  Hydrophobic surface: 605.012  Hydrophilic surface: 160.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00713134
CHEMBRIDGE-ZINC02677408