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


CHEMDIV-ZINC06877182

 MMsINC code: MMs01052321
Type: Neutral
Formula: C19H29N3O
SMILES:   O=C(NCc1ccccc1)N1CCC(CC1)CN1CCCCC1
InChI:   InChI=1/C19H29N3O/c23-19(20-15-17-7-3-1-4-8-17)22-13-9-18(10-14-22)16-21-11-5-2-6-12-21/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,20,23)

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)=11.8924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.461 g/mol  logS: -2.54699  SlogP: 3.3605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072612  Sterimol/B1: 2.42537  Sterimol/B2: 3.82223  Sterimol/B3: 3.82969
  Sterimol/B4: 7.88709  Sterimol/L: 16.9293 
 
 Surface and Volume Properties
  Accessible surface: 615.91  Positive charged surface: 467.359  Negative charged surface: 148.551  Volume: 335.375
  Hydrophobic surface: 571.946  Hydrophilic surface: 43.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01052322
CHEMDIV-ZINC06877182