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


ENAMINE-ZINC02633159

 MMsINC code: MMs01263692
Type: Neutral
Formula: C26H24N4O4
SMILES:   O=C1N(C(C(=O)Nc2ccc(NC(=O)C)cc2)C)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H24N4O4/c1-17(23(32)28-22-15-13-21(14-16-22)27-18(2)31)30-24(33)26(29-25(30)34,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,1-2H3,(H,27,31)(H,28,32)(H,29,34)/t17-/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)=124.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.502 g/mol  logS: -6.10338  SlogP: 3.7791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606062  Sterimol/B1: 2.14065  Sterimol/B2: 3.93485  Sterimol/B3: 4.12266
  Sterimol/B4: 10.3592  Sterimol/L: 20.3868 
 
 Surface and Volume Properties
  Accessible surface: 748.46  Positive charged surface: 417.463  Negative charged surface: 330.997  Volume: 428.625
  Hydrophobic surface: 593.486  Hydrophilic surface: 154.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.