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


PUBCHEM-ZINC05978643

 MMsINC code: MMs03473993
Type: Neutral
Formula: C22H29N5O2
SMILES:   O(C)c1cc(ccc1)Cn1c2nc(C)c(NC(=O)NCC)cc2nc1CCCC
InChI:   InChI=1/C22H29N5O2/c1-5-7-11-20-25-19-13-18(26-22(28)23-6-2)15(3)24-21(19)27(20)14-16-9-8-10-17(12-16)29-4/h8-10,12-13H,5-7,11,14H2,1-4H3,(H2,23,26,28)

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)=69.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -5.4042  SlogP: 4.54699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060629  Sterimol/B1: 2.19922  Sterimol/B2: 3.64008  Sterimol/B3: 4.12379
  Sterimol/B4: 13.5778  Sterimol/L: 17.6611 
 
 Surface and Volume Properties
  Accessible surface: 721.033  Positive charged surface: 534.998  Negative charged surface: 186.035  Volume: 397.625
  Hydrophobic surface: 574.935  Hydrophilic surface: 146.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.