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


IBS-ZINC05207951

 MMsINC code: MMs01930806
Type: Neutral
Formula: C21H30N4O
SMILES:   O=C(Nc1cc2nc3n(CCN(C3)C3CCCCC3)c2cc1)CC(C)C
InChI:   InChI=1/C21H30N4O/c1-15(2)12-21(26)22-16-8-9-19-18(13-16)23-20-14-24(10-11-25(19)20)17-6-4-3-5-7-17/h8-9,13,15,17H,3-7,10-12,14H2,1-2H3,(H,22,26)

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)=73.7229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -4.4635  SlogP: 4.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278316  Sterimol/B1: 2.45077  Sterimol/B2: 3.27164  Sterimol/B3: 4.16755
  Sterimol/B4: 7.67036  Sterimol/L: 19.9169 
 
 Surface and Volume Properties
  Accessible surface: 647.508  Positive charged surface: 481.087  Negative charged surface: 166.421  Volume: 362.625
  Hydrophobic surface: 534.815  Hydrophilic surface: 112.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01930807
IBS-ZINC05207951