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


CHEMBRIDGE-ZINC02470346

 MMsINC code: MMs00709802
Type: Neutral
Formula: C25H26N4O
SMILES:   Oc1c2ncccc2ccc1C(Nc1ncccc1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H26N4O/c1-3-29(4-2)20-13-10-19(11-14-20)23(28-22-9-5-6-16-26-22)21-15-12-18-8-7-17-27-24(18)25(21)30/h5-17,23,30H,3-4H2,1-2H3,(H,26,28)/t23-/m1/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)=121.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -4.57868  SlogP: 5.4786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150838  Sterimol/B1: 2.45549  Sterimol/B2: 5.52192  Sterimol/B3: 5.81716
  Sterimol/B4: 8.44815  Sterimol/L: 15.0423 
 
 Surface and Volume Properties
  Accessible surface: 689.81  Positive charged surface: 458.926  Negative charged surface: 225.432  Volume: 404.5
  Hydrophobic surface: 549.899  Hydrophilic surface: 139.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.