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


CHEMDIV-ZINC02974723

 MMsINC code: MMs00900236
Type: Neutral
Formula: C27H24N4O
SMILES:   O(C)c1ccccc1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C27H24N4O/c1-19-9-8-13-22(15-19)31-17-23(20-10-4-3-5-11-20)25-26(29-18-30-27(25)31)28-16-21-12-6-7-14-24(21)32-2/h3-15,17-18H,16H2,1-2H3,(H,28,29,30)

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)=116.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -8.35887  SlogP: 6.28302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106357  Sterimol/B1: 3.85123  Sterimol/B2: 4.46829  Sterimol/B3: 5.64022
  Sterimol/B4: 7.21977  Sterimol/L: 18.5436 
 
 Surface and Volume Properties
  Accessible surface: 701.046  Positive charged surface: 453.458  Negative charged surface: 243.032  Volume: 418.375
  Hydrophobic surface: 629.663  Hydrophilic surface: 71.383
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.