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


PUBCHEM-ZINC06024803

 MMsINC code: MMs03499813
Type: Neutral
Formula: C18H25N7O2
SMILES:   O1CCN(CC1)CC\N=C(/Nc1nc[nH]c1C(=O)NC)\Nc1ccccc1
InChI:   InChI=1/C18H25N7O2/c1-19-17(26)15-16(22-13-21-15)24-18(23-14-5-3-2-4-6-14)20-7-8-25-9-11-27-12-10-25/h2-6,13H,7-12H2,1H3,(H,19,26)(H,21,22)(H2,20,23,24)

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)=76.1438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.445 g/mol  logS: -2.75072  SlogP: 0.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693455  Sterimol/B1: 2.38027  Sterimol/B2: 3.63626  Sterimol/B3: 4.48939
  Sterimol/B4: 9.16749  Sterimol/L: 17.9424 
 
 Surface and Volume Properties
  Accessible surface: 644.24  Positive charged surface: 527.574  Negative charged surface: 116.666  Volume: 356.125
  Hydrophobic surface: 514.497  Hydrophilic surface: 129.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03499814
PUBCHEM-ZINC06024803