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


PUBCHEM-ZINC06385432

 MMsINC code: MMs03699682
Type: Neutral
Formula: C20H25N5
SMILES:   [nH]1c2c(cc1CN1CCN(CC1)c1ncccc1NCC)cccc2
InChI:   InChI=1/C20H25N5/c1-2-21-19-8-5-9-22-20(19)25-12-10-24(11-13-25)15-17-14-16-6-3-4-7-18(16)23-17/h3-9,14,21,23H,2,10-13,15H2,1H3

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)=136.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -2.74653  SlogP: 3.5833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101114  Sterimol/B1: 1.969  Sterimol/B2: 3.68225  Sterimol/B3: 5.32591
  Sterimol/B4: 8.69552  Sterimol/L: 17.5488 
 
 Surface and Volume Properties
  Accessible surface: 634.339  Positive charged surface: 468.673  Negative charged surface: 160.275  Volume: 345.875
  Hydrophobic surface: 558.451  Hydrophilic surface: 75.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03699683
PUBCHEM-ZINC06385432