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


AURORAFEINCHEMIE-ZINC02126530

 MMsINC code: MMs00451032
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)CN1CCCCC1C
InChI:   InChI=1/C19H25N3O/c1-14-6-4-5-10-21(14)13-19(23)22-11-9-18-16(12-22)15-7-2-3-8-17(15)20-18/h2-3,7-8,14,20H,4-6,9-13H2,1H3/t14-/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)=71.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.03096  SlogP: 3.19337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070561  Sterimol/B1: 2.67716  Sterimol/B2: 2.87865  Sterimol/B3: 4.4563
  Sterimol/B4: 6.11254  Sterimol/L: 17.1596 
 
 Surface and Volume Properties
  Accessible surface: 569.934  Positive charged surface: 413.719  Negative charged surface: 150.515  Volume: 320
  Hydrophobic surface: 494.914  Hydrophilic surface: 75.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00451033
AURORAFEINCHEMIE-ZINC02126530