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


PUBCHEM-ZINC02047744

 MMsINC code: MMs02865546
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C1N(CC=C)C(=O)N(c2nc([nH]c12)Cc1ccc(NC(=O)C)cc1)CCCC
InChI:   InChI=1/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)

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)=21.4457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -4.17895  SlogP: 3.32717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627617  Sterimol/B1: 2.3985  Sterimol/B2: 3.16579  Sterimol/B3: 4.25999
  Sterimol/B4: 10.028  Sterimol/L: 19.8344 
 
 Surface and Volume Properties
  Accessible surface: 702.066  Positive charged surface: 468.776  Negative charged surface: 233.291  Volume: 382.375
  Hydrophobic surface: 477.908  Hydrophilic surface: 224.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.