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


CHEMDIV-ZINC04134263

 MMsINC code: MMs00928529
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N1CC(CC(C1)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H29N3O2/c1-16-12-17(2)15-29(14-16)26(31)23-19-9-4-5-10-20(19)25(30)28(3)24(23)21-13-27-22-11-7-6-8-18(21)22/h4-11,13,16-17,23-24,27H,12,14-15H2,1-3H3/t16-,17+,23-,24-/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)=104.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -4.76552  SlogP: 4.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338545  Sterimol/B1: 2.20732  Sterimol/B2: 3.18067  Sterimol/B3: 7.70663
  Sterimol/B4: 9.77866  Sterimol/L: 13.5968 
 
 Surface and Volume Properties
  Accessible surface: 648.047  Positive charged surface: 432.626  Negative charged surface: 213.279  Volume: 414.375
  Hydrophobic surface: 534.949  Hydrophilic surface: 113.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.