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


CHEMDIV-ZINC02715234

 MMsINC code: MMs00885478
Type: Neutral
Formula: C27H30N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3N2CC(CC(C2)C)C)-c2ccccc2)cc1
InChI:   InChI=1/C27H30N4O/c1-4-32-23-12-10-22(11-13-23)31-17-24(21-8-6-5-7-9-21)25-26(28-18-29-27(25)31)30-15-19(2)14-20(3)16-30/h5-13,17-20H,4,14-16H2,1-3H3/t19-,20-/m0/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)=153.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -7.7329  SlogP: 5.9685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677968  Sterimol/B1: 3.95167  Sterimol/B2: 4.59233  Sterimol/B3: 5.25144
  Sterimol/B4: 6.40547  Sterimol/L: 19.6667 
 
 Surface and Volume Properties
  Accessible surface: 702.735  Positive charged surface: 501.607  Negative charged surface: 197.495  Volume: 436.625
  Hydrophobic surface: 584.082  Hydrophilic surface: 118.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.