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


IBS-ZINC00975387

 MMsINC code: MMs01759515
Type: Neutral
Formula: C23H25N5O5
SMILES:   O1CCN(CC1)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H25N5O5/c1-26-20-19(21(30)25-23(26)31)28(22(24-20)27-9-11-32-12-10-27)13-16(29)14-33-18-8-4-6-15-5-2-3-7-17(15)18/h2-8,16,29H,9-14H2,1H3,(H,25,30,31)/t16-/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)=102.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.483 g/mol  logS: -5.13501  SlogP: 1.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1236  Sterimol/B1: 4.00916  Sterimol/B2: 4.38793  Sterimol/B3: 6.01974
  Sterimol/B4: 8.03815  Sterimol/L: 18.4517 
 
 Surface and Volume Properties
  Accessible surface: 709.747  Positive charged surface: 493.207  Negative charged surface: 204.92  Volume: 409.125
  Hydrophobic surface: 536.974  Hydrophilic surface: 172.773
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.