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


NCID-ZINC05103292

 MMsINC code: MMs02439725
Type: Neutral
Formula: C22H29N7O3
SMILES:   O(C)c1ccc(cc1)CC(N)C(=O)NC1CCC(n2c3ncnc(N(C)C)c3nc2)C1O
InChI:   InChI=1/C22H29N7O3/c1-28(2)20-18-21(25-11-24-20)29(12-26-18)17-9-8-16(19(17)30)27-22(31)15(23)10-13-4-6-14(32-3)7-5-13/h4-7,11-12,15-17,19,30H,8-10,23H2,1-3H3,(H,27,31)/t15-,16-,17+,19+/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)=161.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.52 g/mol  logS: -3.69814  SlogP: 0.74697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316385  Sterimol/B1: 3.25836  Sterimol/B2: 3.54237  Sterimol/B3: 4.07707
  Sterimol/B4: 7.28094  Sterimol/L: 22.8216 
 
 Surface and Volume Properties
  Accessible surface: 746.941  Positive charged surface: 579.626  Negative charged surface: 167.315  Volume: 419.875
  Hydrophobic surface: 545.205  Hydrophilic surface: 201.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02439726
NCID-ZINC05103292