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


PUBCHEM-ZINC03874320

 MMsINC code: MMs03082263
Type: Neutral
Formula: C19H27N5O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)NCc1ccc(N=C(N)N)cc1
InChI:   InChI=1/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)/t13-,14+,15-,19-

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)=3.98998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.459 g/mol  logS: -4.54877  SlogP: 2.6259  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518381  Sterimol/B1: 3.09496  Sterimol/B2: 3.77874  Sterimol/B3: 3.9519
  Sterimol/B4: 4.96097  Sterimol/L: 19.3619 
 
 Surface and Volume Properties
  Accessible surface: 612.751  Positive charged surface: 471.14  Negative charged surface: 141.611  Volume: 335.5
  Hydrophobic surface: 421.127  Hydrophilic surface: 191.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs03082264
PUBCHEM-ZINC03874320