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


NIH-ZINC04035284

 MMsINC code: MMs02527714
Type: Neutral
Formula: C24H32N4O
SMILES:   O=C(NCC(N1CCN(CC1)c1ccccc1)c1cccnc1)C1CCCCC1
InChI:   InChI=1/C24H32N4O/c29-24(20-8-3-1-4-9-20)26-19-23(21-10-7-13-25-18-21)28-16-14-27(15-17-28)22-11-5-2-6-12-22/h2,5-7,10-13,18,20,23H,1,3-4,8-9,14-17,19H2,(H,26,29)/t23-/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)=171.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.547 g/mol  logS: -3.89587  SlogP: 3.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12062  Sterimol/B1: 2.47953  Sterimol/B2: 3.57888  Sterimol/B3: 4.47621
  Sterimol/B4: 12.1791  Sterimol/L: 15.2581 
 
 Surface and Volume Properties
  Accessible surface: 678.175  Positive charged surface: 499.558  Negative charged surface: 178.617  Volume: 404
  Hydrophobic surface: 613.921  Hydrophilic surface: 64.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02527715
NIH-ZINC04035284