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


PUBCHEM-ZINC05457498

 MMsINC code: MMs03275342
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+/m0/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)=130.467 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: 0.112632  Sterimol/B1: 2.27677  Sterimol/B2: 3.81841  Sterimol/B3: 4.95359
  Sterimol/B4: 10.3513  Sterimol/L: 16.4697 
 
 Surface and Volume Properties
  Accessible surface: 648.953  Positive charged surface: 477.844  Negative charged surface: 171.11  Volume: 365.5
  Hydrophobic surface: 475.569  Hydrophilic surface: 173.384
 
 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: no related molecules available.