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


ASINEX-ZINC01802064

 MMsINC code: MMs00257924
Type: Ionized
Formula: C23H39N4O+3
SMILES:   OC(C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C)C[NH2+]CCC[NH+](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/p+3/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)=92.1019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.592 g/mol  logS: -2.39422  SlogP: -0.95361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426612  Sterimol/B1: 2.2845  Sterimol/B2: 4.32316  Sterimol/B3: 5.41493
  Sterimol/B4: 5.47043  Sterimol/L: 23.2202 
 
 Surface and Volume Properties
  Accessible surface: 731.979  Positive charged surface: 615.796  Negative charged surface: 110.872  Volume: 419.25
  Hydrophobic surface: 598.851  Hydrophilic surface: 133.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:  
   
Parent related molecule:


MMs00257923
ASINEX-ZINC01802064