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


CHEMDIV-ZINC04910421

 MMsINC code: MMs00964328
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NC1CCCCCC1)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C25H29N3O/c1-2-18-13-15-20(16-14-18)26-24-17-22(21-11-7-8-12-23(21)28-24)25(29)27-19-9-5-3-4-6-10-19/h7-8,11-17,19H,2-6,9-10H2,1H3,(H,26,28)(H,27,29)

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)=102.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -7.02663  SlogP: 5.99337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322591  Sterimol/B1: 2.65594  Sterimol/B2: 2.72229  Sterimol/B3: 4.5321
  Sterimol/B4: 8.70158  Sterimol/L: 20.6515 
 
 Surface and Volume Properties
  Accessible surface: 689.936  Positive charged surface: 460.388  Negative charged surface: 224.301  Volume: 397.5
  Hydrophobic surface: 605.846  Hydrophilic surface: 84.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.