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


CHEMDIV-ZINC06900650

 MMsINC code: MMs01058879
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C(NC1CCCC(C)C1C)c1ccc(-n2c3ncccc3nc2)cc1
InChI:   InChI=1/C21H24N4O/c1-14-5-3-6-18(15(14)2)24-21(26)16-8-10-17(11-9-16)25-13-23-19-7-4-12-22-20(19)25/h4,7-15,18H,3,5-6H2,1-2H3,(H,24,26)/t14-,15+,18-/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)=96.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -5.83563  SlogP: 3.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693424  Sterimol/B1: 2.35812  Sterimol/B2: 3.52631  Sterimol/B3: 4.89529
  Sterimol/B4: 7.18552  Sterimol/L: 17.1225 
 
 Surface and Volume Properties
  Accessible surface: 617.602  Positive charged surface: 413.774  Negative charged surface: 203.827  Volume: 348.625
  Hydrophobic surface: 515.986  Hydrophilic surface: 101.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.