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


IBS-ZINC06662750

 MMsINC code: MMs01963143
Type: Ionized
Formula: C22H30N5O3+
SMILES:   O(C)c1ccc(cc1)CCC(=O)NCC(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1
InChI:   InChI=1/C22H29N5O3/c1-30-17-5-2-16(3-6-17)4-7-19(28)23-14-20(29)27-12-9-22(10-13-27)21-18(8-11-26-22)24-15-25-21/h2-3,5-6,15,26H,4,7-14H2,1H3,(H,23,28)(H,24,25)/p+1

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)=65.1554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -2.74812  SlogP: 0.41594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328128  Sterimol/B1: 3.48265  Sterimol/B2: 4.29213  Sterimol/B3: 4.56623
  Sterimol/B4: 5.34106  Sterimol/L: 23.3762 
 
 Surface and Volume Properties
  Accessible surface: 731.856  Positive charged surface: 576.878  Negative charged surface: 154.978  Volume: 407.25
  Hydrophobic surface: 567.282  Hydrophilic surface: 164.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01963142
IBS-ZINC06662750