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


CHEMDIV-ZINC06780292

 MMsINC code: MMs01021096
Type: Neutral
Formula: C21H21N5O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCc2ncccc2)C(=C1)C
InChI:   InChI=1/C21H21N5O2/c1-3-17(21(28)23-13-15-8-6-7-11-22-15)26-18-10-5-4-9-16(18)20-24-19(27)12-14(2)25(20)26/h4-12,17H,3,13H2,1-2H3,(H,23,28)/t17-/m0/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)=146.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -3.95013  SlogP: 2.6706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112205  Sterimol/B1: 2.54025  Sterimol/B2: 4.64165  Sterimol/B3: 6.38998
  Sterimol/B4: 7.03612  Sterimol/L: 17.1262 
 
 Surface and Volume Properties
  Accessible surface: 630.158  Positive charged surface: 379.847  Negative charged surface: 250.31  Volume: 358.375
  Hydrophobic surface: 486.218  Hydrophilic surface: 143.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.