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


CHEMBRIDGE-ZINC01200761

 MMsINC code: MMs00686576
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C(N\N=C(/C)\c1ccc(NC(=O)C2CC2)cc1)C1CC1c1ccccc1
InChI:   InChI=1/C22H23N3O2/c1-14(15-9-11-18(12-10-15)23-21(26)17-7-8-17)24-25-22(27)20-13-19(20)16-5-3-2-4-6-16/h2-6,9-12,17,19-20H,7-8,13H2,1H3,(H,23,26)(H,25,27)/b24-14-/t19-,20+/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)=134.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.39838  SlogP: 3.679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436645  Sterimol/B1: 2.21467  Sterimol/B2: 3.1215  Sterimol/B3: 4.43969
  Sterimol/B4: 10.2664  Sterimol/L: 19.3644 
 
 Surface and Volume Properties
  Accessible surface: 691.477  Positive charged surface: 399.17  Negative charged surface: 292.307  Volume: 367.125
  Hydrophobic surface: 530.123  Hydrophilic surface: 161.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.