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


ENAMINE-ZINC07109752

 MMsINC code: MMs01722531
Type: Neutral
Formula: C27H29N3O2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C/c1cc(n(C)c1C)C#N)C(CC)(C)C
InChI:   InChI=1/C27H29N3O2/c1-6-27(3,4)19-12-18(11-17-13-20(15-28)30(5)16(17)2)25-22(14-19)24(26(31)32)21-9-7-8-10-23(21)29-25/h7-11,13,19H,6,12,14H2,1-5H3,(H,31,32)/b18-11-/t19-/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)=135.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.66419  SlogP: 6.34997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807509  Sterimol/B1: 3.98742  Sterimol/B2: 4.02178  Sterimol/B3: 4.33077
  Sterimol/B4: 8.7494  Sterimol/L: 15.4511 
 
 Surface and Volume Properties
  Accessible surface: 681.502  Positive charged surface: 410.914  Negative charged surface: 264.63  Volume: 427.375
  Hydrophobic surface: 472.471  Hydrophilic surface: 209.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01722532
ENAMINE-ZINC07109752