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


ENAMINE-ZINC03395178

 MMsINC code: MMs01416432
Type: Tautomer
Formula: C24H22N4O3
SMILES:   O=C1N(CCC(=O)Nc2ccc(cc2)-c2[nH]c3c(n2)cccc3)C(=O)C2C1CC=CC2
InChI:   InChI=1/C24H22N4O3/c29-21(13-14-28-23(30)17-5-1-2-6-18(17)24(28)31)25-16-11-9-15(10-12-16)22-26-19-7-3-4-8-20(19)27-22/h1-4,7-12,17-18H,5-6,13-14H2,(H,25,29)(H,26,27)/t17-,18-/m0/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)=56.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.10844  SlogP: 3.5097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149775  Sterimol/B1: 3.45551  Sterimol/B2: 3.60964  Sterimol/B3: 4.3481
  Sterimol/B4: 4.35145  Sterimol/L: 24.0236 
 
 Surface and Volume Properties
  Accessible surface: 715.907  Positive charged surface: 432.122  Negative charged surface: 283.786  Volume: 388.375
  Hydrophobic surface: 539.315  Hydrophilic surface: 176.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs01416431
ENAMINE-ZINC03395178