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


CHEMDIV-ZINC05152208

 MMsINC code: MMs00993259
Type: Neutral
Formula: C21H28N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCCN1CC(CC(C1)C)C
InChI:   InChI=1/C21H28N4O/c1-14-5-6-18-17(10-14)19-20(23-18)21(26)25(13-22-19)8-4-7-24-11-15(2)9-16(3)12-24/h5-6,10,13,15-16,23H,4,7-9,11-12H2,1-3H3/t15-,16-/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)=40.3405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.482 g/mol  logS: -4.15583  SlogP: 3.95992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575122  Sterimol/B1: 2.756  Sterimol/B2: 3.5123  Sterimol/B3: 4.877
  Sterimol/B4: 5.9331  Sterimol/L: 19.9207 
 
 Surface and Volume Properties
  Accessible surface: 649.446  Positive charged surface: 461.94  Negative charged surface: 181.878  Volume: 359.875
  Hydrophobic surface: 512.339  Hydrophilic surface: 137.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00993260
CHEMDIV-ZINC05152208