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


IFLAB-ZINC04251461

 MMsINC code: MMs02031397
Type: Neutral
Formula: C20H25N5O2
SMILES:   O=C1NC(=O)N(c2nc3n(c12)CC(CN3c1ccc(cc1)CCCC)C)C
InChI:   InChI=1/C20H25N5O2/c1-4-5-6-14-7-9-15(10-8-14)24-11-13(2)12-25-16-17(21-19(24)25)23(3)20(27)22-18(16)26/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,26,27)/t13-/m1/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)=15.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -5.71929  SlogP: 3.57947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324791  Sterimol/B1: 2.19162  Sterimol/B2: 4.42908  Sterimol/B3: 5.67787
  Sterimol/B4: 7.2578  Sterimol/L: 17.8764 
 
 Surface and Volume Properties
  Accessible surface: 636.071  Positive charged surface: 453.653  Negative charged surface: 182.419  Volume: 359
  Hydrophobic surface: 448.839  Hydrophilic surface: 187.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.