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


PUBCHEM-ZINC03697049

 MMsINC code: MMs03046710
Type: Neutral
Formula: C21H27N5
SMILES:   n1n(c2NCCCCc2c1C1CCCN(C1)CC)-c1ccccc1C#N
InChI:   InChI=1/C21H27N5/c1-2-25-13-7-9-17(15-25)20-18-10-5-6-12-23-21(18)26(24-20)19-11-4-3-8-16(19)14-22/h3-4,8,11,17,23H,2,5-7,9-10,12-13,15H2,1H3/t17-/m0/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)=142.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.482 g/mol  logS: -3.42484  SlogP: 3.69145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105368  Sterimol/B1: 2.57381  Sterimol/B2: 5.82878  Sterimol/B3: 6.08308
  Sterimol/B4: 6.3109  Sterimol/L: 15.7977 
 
 Surface and Volume Properties
  Accessible surface: 607.783  Positive charged surface: 442.352  Negative charged surface: 165.432  Volume: 356.625
  Hydrophobic surface: 509.409  Hydrophilic surface: 98.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03046711
PUBCHEM-ZINC03697049