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


CHEMDIV-ZINC07004595

 MMsINC code: MMs01070437
Type: Neutral
Formula: C19H21N5O2
SMILES:   o1nc(c2c1ncnc2N1CC(CCC1)C(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C19H21N5O2/c1-12-5-7-15(8-6-12)22-18(25)14-4-3-9-24(10-14)17-16-13(2)23-26-19(16)21-11-20-17/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,22,25)/t14-/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)=113.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -4.87654  SlogP: 3.08974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099453  Sterimol/B1: 3.69604  Sterimol/B2: 4.39149  Sterimol/B3: 5.01323
  Sterimol/B4: 5.29236  Sterimol/L: 17.5922 
 
 Surface and Volume Properties
  Accessible surface: 605.344  Positive charged surface: 396.243  Negative charged surface: 206.032  Volume: 333
  Hydrophobic surface: 464.587  Hydrophilic surface: 140.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.