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


CHEMDIV-ZINC04911468

 MMsINC code: MMs00964868
Type: Neutral
Formula: C25H28N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N2CCN(CC2)c2cccc(C)c2C)-c2cc(ccc12)C
InChI:   InChI=1/C25H28N4O2/c1-17-7-8-23-21(13-17)25-20(16-31-23)14-26-29(25)15-24(30)28-11-9-27(10-12-28)22-6-4-5-18(2)19(22)3/h4-8,13-14H,9-12,15-16H2,1-3H3

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)=177.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.32837  SlogP: 4.24936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042566  Sterimol/B1: 2.75643  Sterimol/B2: 3.21828  Sterimol/B3: 4.04065
  Sterimol/B4: 8.15009  Sterimol/L: 18.7201 
 
 Surface and Volume Properties
  Accessible surface: 668.125  Positive charged surface: 463.432  Negative charged surface: 204.693  Volume: 415.125
  Hydrophobic surface: 587.564  Hydrophilic surface: 80.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.