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


IFLAB-ZINC04315158

 MMsINC code: MMs02039231
Type: Neutral
Formula: C19H26N4O2
SMILES:   O1CCCC1CNC(=O)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H26N4O2/c24-18(20-12-15-4-3-11-25-15)13-23-9-7-14(8-10-23)19-21-16-5-1-2-6-17(16)22-19/h1-2,5-6,14-15H,3-4,7-13H2,(H,20,24)(H,21,22)/t15-/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)=66.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -2.86385  SlogP: 2.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026325  Sterimol/B1: 2.56422  Sterimol/B2: 2.90002  Sterimol/B3: 3.70742
  Sterimol/B4: 6.2027  Sterimol/L: 21.5964 
 
 Surface and Volume Properties
  Accessible surface: 647.306  Positive charged surface: 482.777  Negative charged surface: 164.53  Volume: 338.75
  Hydrophobic surface: 554.344  Hydrophilic surface: 92.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02039232
IFLAB-ZINC04315158