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


PUBCHEM-ZINC06444818

 MMsINC code: MMs03735831
Type: Neutral
Formula: C23H25N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N1CCCC1)N(C)C(=O)NC2=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H25N5O4/c1-26-20-19(21(30)25-23(26)31)28(22(24-20)27-10-4-5-11-27)13-17(29)14-32-18-9-8-15-6-2-3-7-16(15)12-18/h2-3,6-9,12,17,29H,4-5,10-11,13-14H2,1H3,(H,25,30,31)/t17-/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)=90.6448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.484 g/mol  logS: -5.39591  SlogP: 2.6424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584101  Sterimol/B1: 3.32186  Sterimol/B2: 4.00623  Sterimol/B3: 4.71322
  Sterimol/B4: 8.46973  Sterimol/L: 19.7749 
 
 Surface and Volume Properties
  Accessible surface: 709.712  Positive charged surface: 480.237  Negative charged surface: 218.479  Volume: 405.125
  Hydrophobic surface: 530.383  Hydrophilic surface: 179.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.