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


IBS-ZINC05321613

 MMsINC code: MMs01938309
Type: Neutral
Formula: C25H27N5O
SMILES:   O1CCN(CC1)CCNC=1n2nc(C)c(c2N=C(C=1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H27N5O/c1-19-24(21-10-6-3-7-11-21)25-27-22(20-8-4-2-5-9-20)18-23(30(25)28-19)26-12-13-29-14-16-31-17-15-29/h2-11,18,26H,12-17H2,1H3

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)=161.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -5.72198  SlogP: 3.71312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334625  Sterimol/B1: 2.24477  Sterimol/B2: 3.34884  Sterimol/B3: 3.55822
  Sterimol/B4: 12.3452  Sterimol/L: 19.7505 
 
 Surface and Volume Properties
  Accessible surface: 733.95  Positive charged surface: 495.995  Negative charged surface: 237.955  Volume: 414.125
  Hydrophobic surface: 678.518  Hydrophilic surface: 55.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01938310
IBS-ZINC05321613