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


PUBCHEM-ZINC05139663

 MMsINC code: MMs03211612
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(NC1CCCN(C1)CC)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1
InChI:   InChI=1/C27H28N4O/c1-2-31-15-5-8-23(18-31)30-27(32)19-9-11-22(12-10-19)29-25-13-14-28-26-17-21-7-4-3-6-20(21)16-24(25)26/h3-4,6-7,9-14,16-17,23H,2,5,8,15,18H2,1H3,(H,28,29)(H,30,32)/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)=126.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -6.39523  SlogP: 5.3457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190548  Sterimol/B1: 3.23691  Sterimol/B2: 3.26084  Sterimol/B3: 3.69803
  Sterimol/B4: 6.21619  Sterimol/L: 23.5212 
 
 Surface and Volume Properties
  Accessible surface: 745.156  Positive charged surface: 487.709  Negative charged surface: 241.649  Volume: 423.75
  Hydrophobic surface: 653.881  Hydrophilic surface: 91.275
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03211613
PUBCHEM-ZINC05139663