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


PUBCHEM-ZINC06022447

 MMsINC code: MMs03497742
Type: Neutral
Formula: C19H24N6O3
SMILES:   OC(=O)C(NC1CN(N=C1c1ccc(N(C)C)cc1)C(=O)C)Cc1[nH]cnc1
InChI:   InChI=1/C19H24N6O3/c1-12(26)25-10-17(22-16(19(27)28)8-14-9-20-11-21-14)18(23-25)13-4-6-15(7-5-13)24(2)3/h4-7,9,11,16-17,22H,8,10H2,1-3H3,(H,20,21)(H,27,28)/t16-,17+/m1/s1

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)=118.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.44 g/mol  logS: -2.39596  SlogP: 0.69597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118517  Sterimol/B1: 2.26342  Sterimol/B2: 3.35768  Sterimol/B3: 5.38872
  Sterimol/B4: 10.5993  Sterimol/L: 16.1395 
 
 Surface and Volume Properties
  Accessible surface: 648.228  Positive charged surface: 481.934  Negative charged surface: 166.294  Volume: 366
  Hydrophobic surface: 474.443  Hydrophilic surface: 173.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03497743
PUBCHEM-ZINC06022447