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


CHEMDIV-ZINC06798563

 MMsINC code: MMs01026907
Type: Neutral
Formula: C22H27N5O3
SMILES:   O(C)c1ccc(cc1)-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H27N5O3/c1-14-5-4-6-18(15(14)2)24-21(28)12-26-22(29)20-11-19(25-27(20)13-23-26)16-7-9-17(30-3)10-8-16/h7-11,13-15,18H,4-6,12H2,1-3H3,(H,24,28)/t14-,15-,18+/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)=116.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -5.35337  SlogP: 2.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413647  Sterimol/B1: 2.21505  Sterimol/B2: 3.80711  Sterimol/B3: 4.61192
  Sterimol/B4: 7.43229  Sterimol/L: 22.3581 
 
 Surface and Volume Properties
  Accessible surface: 705.212  Positive charged surface: 484.815  Negative charged surface: 220.397  Volume: 393.25
  Hydrophobic surface: 517.15  Hydrophilic surface: 188.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.