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


ASINEX-ZINC01802064

 MMsINC code: MMs00257923
Type: Neutral
Formula: C23H36N4O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CNCCCN(C)C
InChI:   InChI=1/C23H36N4O/c1-17-8-9-21-20(14-17)19-6-4-7-22-23(19)27(21)13-12-26(22)16-18(28)15-24-10-5-11-25(2)3/h8-9,14,18,22,24,28H,4-7,10-13,15-16H2,1-3H3/t18-,22+/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)=87.9765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.568 g/mol  logS: -2.46739  SlogP: 2.90679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385627  Sterimol/B1: 2.84322  Sterimol/B2: 3.93016  Sterimol/B3: 5.11401
  Sterimol/B4: 6.40836  Sterimol/L: 23.3094 
 
 Surface and Volume Properties
  Accessible surface: 721.097  Positive charged surface: 594.25  Negative charged surface: 121.456  Volume: 409.5
  Hydrophobic surface: 668.308  Hydrophilic surface: 52.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00257924
ASINEX-ZINC01802064