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


IBS-ZINC04295546

MMsINC code: MMs01883133

Type: Neutral
Formula: C21H23N5O
SMILES:   O=C(Nc1nc2n(n1)C(CC(N2)C)c1ccccc1)CCc1ccccc1
InChI:   InChI=1/C21H23N5O/c1-15-14-18(17-10-6-3-7-11-17)26-21(22-15)24-20(25-26)23-19(27)13-12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H2,22,23,24,25,27)/t15-,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)=58.0664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -5.23643  SlogP: 3.73837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511536  Sterimol/B1: 2.49045  Sterimol/B2: 2.99656  Sterimol/B3: 4.20301
  Sterimol/B4: 9.51955  Sterimol/L: 18.2149 
 
 Surface and Volume Properties
  Accessible surface: 657.057  Positive charged surface: 417.584  Negative charged surface: 239.473  Volume: 358.375
  Hydrophobic surface: 519.898  Hydrophilic surface: 137.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.