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


ENAMINE-ZINC03550201

 MMsINC code: MMs01503102
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CC(=O)NCC(C)C)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-16(2)14-23-19(26)15-25-20(27)22(24-21(25)28,18-11-7-4-8-12-18)13-17-9-5-3-6-10-17/h3-12,16H,13-15H2,1-2H3,(H,23,26)(H,24,28)/t22-/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)=68.5665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.53508  SlogP: 2.76007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933655  Sterimol/B1: 2.16383  Sterimol/B2: 2.96094  Sterimol/B3: 5.58278
  Sterimol/B4: 8.13766  Sterimol/L: 17.694 
 
 Surface and Volume Properties
  Accessible surface: 629.274  Positive charged surface: 393.856  Negative charged surface: 235.418  Volume: 373.125
  Hydrophobic surface: 493.025  Hydrophilic surface: 136.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.