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


ENAMINE-ZINC06607037

 MMsINC code: MMs01685229
Type: Tautomer
Formula: C24H28N4O3
SMILES:   O(C)c1ccccc1C(N1CCCC1)CNC(=O)CCC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C24H28N4O3/c1-31-21-11-5-3-9-18(21)20(28-14-6-7-15-28)16-25-23(29)13-12-22-26-19-10-4-2-8-17(19)24(30)27-22/h2-5,8-11,20H,6-7,12-16H2,1H3,(H,25,29)(H,26,27,30)/t20-/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)=94.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.39641  SlogP: 3.2976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727176  Sterimol/B1: 2.34075  Sterimol/B2: 2.38671  Sterimol/B3: 6.65207
  Sterimol/B4: 8.43852  Sterimol/L: 20.1708 
 
 Surface and Volume Properties
  Accessible surface: 724.272  Positive charged surface: 511.763  Negative charged surface: 212.509  Volume: 409.125
  Hydrophobic surface: 607.374  Hydrophilic surface: 116.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs01685228
ENAMINE-ZINC06607037