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


NIH-ZINC04111544

 MMsINC code: MMs02532381
Type: Neutral
Formula: C27H34N4O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN1CCN(CC1)CC
InChI:   InChI=1/C27H34N4O2/c1-3-30-16-18-31(19-17-30)15-7-14-28-27(32)24-20-26(29-25-9-6-5-8-23(24)25)21-10-12-22(13-11-21)33-4-2/h5-6,8-13,20H,3-4,7,14-19H2,1-2H3,(H,28,32)

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)=124.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.595 g/mol  logS: -5.36592  SlogP: 4.0579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261767  Sterimol/B1: 2.1308  Sterimol/B2: 5.00222  Sterimol/B3: 6.95173
  Sterimol/B4: 10.4888  Sterimol/L: 18.7963 
 
 Surface and Volume Properties
  Accessible surface: 813.019  Positive charged surface: 582.166  Negative charged surface: 221.65  Volume: 458.625
  Hydrophobic surface: 700.908  Hydrophilic surface: 112.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02532382
NIH-ZINC04111544