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


ENAMINE-ZINC03257877

 MMsINC code: MMs01334729
Type: Neutral
Formula: C23H21N3O2
SMILES:   O(CCC)c1cc(O)c(cc1)C1n2c(nc3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C23H21N3O2/c1-2-13-28-15-11-12-17(21(27)14-15)23-24-18-8-4-3-7-16(18)22-25-19-9-5-6-10-20(19)26(22)23/h3-12,14,23-24,27H,2,13H2,1H3/t23-/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)=105.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -6.19559  SlogP: 5.2656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138798  Sterimol/B1: 3.29674  Sterimol/B2: 5.24711  Sterimol/B3: 5.61197
  Sterimol/B4: 7.33796  Sterimol/L: 16.1459 
 
 Surface and Volume Properties
  Accessible surface: 628.679  Positive charged surface: 393.977  Negative charged surface: 234.702  Volume: 360.5
  Hydrophobic surface: 525.05  Hydrophilic surface: 103.629
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.