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


ENAMINE-ZINC06509450

 MMsINC code: MMs01665834
Type: Tautomer
Formula: C22H29N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCC)CCC(=O)Nc1ccccc1C)CCC
InChI:   InChI=1/C22H29N5O3/c1-4-6-14-26-17(11-12-18(28)23-16-10-8-7-9-15(16)3)24-20-19(26)21(29)25-22(30)27(20)13-5-2/h7-10H,4-6,11-14H2,1-3H3,(H,23,28)(H,25,29,30)

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)=9.2156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -4.27317  SlogP: 3.90909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888661  Sterimol/B1: 2.40984  Sterimol/B2: 3.4776  Sterimol/B3: 5.25914
  Sterimol/B4: 13.0564  Sterimol/L: 18.2396 
 
 Surface and Volume Properties
  Accessible surface: 728.291  Positive charged surface: 498.247  Negative charged surface: 230.044  Volume: 402.25
  Hydrophobic surface: 528.212  Hydrophilic surface: 200.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01665833
ENAMINE-ZINC06509450