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


CHEMDIV-ZINC02214116

 MMsINC code: MMs00871886
Type: Neutral
Formula: C17H27N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC)CN1CCC(CC1)C)C
InChI:   InChI=1/C17H27N5O2/c1-5-8-22-13(11-21-9-6-12(2)7-10-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3

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)=6.00878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.436 g/mol  logS: -2.18995  SlogP: 2.6996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151742  Sterimol/B1: 2.24005  Sterimol/B2: 3.69257  Sterimol/B3: 4.65443
  Sterimol/B4: 9.92822  Sterimol/L: 15.6034 
 
 Surface and Volume Properties
  Accessible surface: 592.355  Positive charged surface: 475.761  Negative charged surface: 116.594  Volume: 331.75
  Hydrophobic surface: 457.095  Hydrophilic surface: 135.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00871887
CHEMDIV-ZINC02214116