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


IBS-ZINC05180186

 MMsINC code: MMs01927884
Type: Tautomer
Formula: C23H25N5O3
SMILES:   OC1=C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCCN(C)C)C1=O)c1cccnc1
InChI:   InChI=1/C23H25N5O3/c1-15-19(27-12-5-4-9-17(27)25-15)21(29)18-20(16-8-6-10-24-14-16)28(23(31)22(18)30)13-7-11-26(2)3/h4-6,8-10,12,14,20,30H,7,11,13H2,1-3H3/t20-/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)=83.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -2.40127  SlogP: 2.70952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134964  Sterimol/B1: 2.62084  Sterimol/B2: 4.86005  Sterimol/B3: 4.87992
  Sterimol/B4: 9.72806  Sterimol/L: 18.1275 
 
 Surface and Volume Properties
  Accessible surface: 693.443  Positive charged surface: 480.986  Negative charged surface: 212.457  Volume: 403.25
  Hydrophobic surface: 564.258  Hydrophilic surface: 129.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs01927883
IBS-ZINC05180186