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


ENAMINE-ZINC02407702

 MMsINC code: MMs01250792
Type: Neutral
Formula: C25H21N5O
SMILES:   O=C1NC(=NC(C)=C1Cc1c2c(ccc1)cccc2)Nc1nc(c2c(n1)cccc2)C
InChI:   InChI=1/C25H21N5O/c1-15-19-11-5-6-13-22(19)28-24(26-15)30-25-27-16(2)21(23(31)29-25)14-18-10-7-9-17-8-3-4-12-20(17)18/h3-13H,14H2,1-2H3,(H2,26,27,28,29,30,31)

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)=64.4727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.477 g/mol  logS: -8.01935  SlogP: 4.50579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670323  Sterimol/B1: 3.40675  Sterimol/B2: 4.16728  Sterimol/B3: 4.3287
  Sterimol/B4: 7.19455  Sterimol/L: 19.1848 
 
 Surface and Volume Properties
  Accessible surface: 663.153  Positive charged surface: 387.081  Negative charged surface: 260.994  Volume: 392.375
  Hydrophobic surface: 528.22  Hydrophilic surface: 134.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.