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


CHEMDIV-ZINC06799755

 MMsINC code: MMs01028239
Type: Neutral
Formula: C18H27N5O2
SMILES:   O=C1N(N=Cn2c1ccc2)C(C(=O)NCCN(C)C1CCCCC1)C
InChI:   InChI=1/C18H27N5O2/c1-14(23-18(25)16-9-6-11-22(16)13-20-23)17(24)19-10-12-21(2)15-7-4-3-5-8-15/h6,9,11,13-15H,3-5,7-8,10,12H2,1-2H3,(H,19,24)/t14-/m1/s1

Download   format file 
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)=86.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -2.4231  SlogP: 1.5045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509318  Sterimol/B1: 1.99604  Sterimol/B2: 3.9235  Sterimol/B3: 4.66947
  Sterimol/B4: 6.06717  Sterimol/L: 20.0398 
 
 Surface and Volume Properties
  Accessible surface: 627.807  Positive charged surface: 453.659  Negative charged surface: 174.148  Volume: 342.375
  Hydrophobic surface: 482.136  Hydrophilic surface: 145.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01028240
CHEMDIV-ZINC06799755