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


CHEMDIV-ZINC07004367

 MMsINC code: MMs01070390
Type: Neutral
Formula: C21H23N5O4
SMILES:   o1nc(c2c1ncnc2N1CC(CCC1)C(=O)Nc1ccc(cc1)C(OCC)=O)C
InChI:   InChI=1/C21H23N5O4/c1-3-29-21(28)14-6-8-16(9-7-14)24-19(27)15-5-4-10-26(11-15)18-17-13(2)25-30-20(17)23-12-22-18/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,24,27)/t15-/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)=124.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.446 g/mol  logS: -5.11156  SlogP: 2.95802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573128  Sterimol/B1: 4.41763  Sterimol/B2: 4.88407  Sterimol/B3: 5.04746
  Sterimol/B4: 5.19538  Sterimol/L: 21.1239 
 
 Surface and Volume Properties
  Accessible surface: 683.081  Positive charged surface: 457.747  Negative charged surface: 221.598  Volume: 377.625
  Hydrophobic surface: 483.892  Hydrophilic surface: 199.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.