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


ENAMINE-ZINC03188740

 MMsINC code: MMs01300366
Type: Neutral
Formula: C23H21N3O
SMILES:   O=C1C2C(Nc3n(nc(c3C2c2ccccc2)C)-c2ccccc2)=CCC1
InChI:   InChI=1/C23H21N3O/c1-15-20-21(16-9-4-2-5-10-16)22-18(13-8-14-19(22)27)24-23(20)26(25-15)17-11-6-3-7-12-17/h2-7,9-13,21-22,24H,8,14H2,1H3/t21-,22+/m0/s1

Download   format file 
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)=119.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -4.35811  SlogP: 4.60112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122138  Sterimol/B1: 2.18445  Sterimol/B2: 2.18845  Sterimol/B3: 5.68614
  Sterimol/B4: 9.34709  Sterimol/L: 15.5926 
 
 Surface and Volume Properties
  Accessible surface: 587.26  Positive charged surface: 343.159  Negative charged surface: 244.101  Volume: 349.375
  Hydrophobic surface: 523.097  Hydrophilic surface: 64.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.