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


CHEMDIV-ZINC02947923

 MMsINC code: MMs00896608
Type: Neutral
Formula: C19H22N4O3
SMILES:   O1CCCC1CNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)C
InChI:   InChI=1/C19H22N4O3/c1-12-10-17(24)21-18-15-7-3-4-8-16(15)23(22(12)18)13(2)19(25)20-11-14-6-5-9-26-14/h3-4,7-8,10,13-14H,5-6,9,11H2,1-2H3,(H,20,25)/t13-,14-/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)=128.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -3.7807  SlogP: 1.5979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889542  Sterimol/B1: 2.62483  Sterimol/B2: 3.90555  Sterimol/B3: 4.18254
  Sterimol/B4: 9.13714  Sterimol/L: 16.3501 
 
 Surface and Volume Properties
  Accessible surface: 603.907  Positive charged surface: 388.885  Negative charged surface: 215.022  Volume: 334.875
  Hydrophobic surface: 473.483  Hydrophilic surface: 130.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.