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


PUBCHEM-ZINC03990172

 MMsINC code: MMs03086363
Type: Tautomer
Formula: C24H26N4O2
SMILES:   O(C(C)C)c1ccc(cc1OCC)C1C2C(=CCCC2)C(C#N)C(=N)C1(C#N)C#N
InChI:   InChI=1/C24H26N4O2/c1-4-29-21-11-16(9-10-20(21)30-15(2)3)22-18-8-6-5-7-17(18)19(12-25)23(28)24(22,13-26)14-27/h7,9-11,15,18-19,22,28H,4-6,8H2,1-3H3/b28-23-/t18-,19+,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)=151.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.53743  SlogP: 4.88932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325006  Sterimol/B1: 2.54951  Sterimol/B2: 4.89665  Sterimol/B3: 6.26037
  Sterimol/B4: 9.86196  Sterimol/L: 13.847 
 
 Surface and Volume Properties
  Accessible surface: 657.611  Positive charged surface: 403.383  Negative charged surface: 254.228  Volume: 395.75
  Hydrophobic surface: 377.887  Hydrophilic surface: 279.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs03086362
PUBCHEM-ZINC03990172