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


PUBCHEM-ZINC06524331

 MMsINC code: MMs03782418
Type: Neutral
Formula: C19H27ClN4O4
SMILES:   Clc1nc2n(cnc2c(NC2CCCCCCC2)c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C19H27ClN4O4/c20-14-8-12(22-11-6-4-2-1-3-5-7-11)15-18(23-14)24(10-21-15)19-17(27)16(26)13(9-25)28-19/h8,10-11,13,16-17,19,25-27H,1-7,9H2,(H,22,23)/t13-,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)=165.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.902 g/mol  logS: -4.58569  SlogP: 2.3165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531219  Sterimol/B1: 3.48898  Sterimol/B2: 4.53841  Sterimol/B3: 4.60527
  Sterimol/B4: 5.47775  Sterimol/L: 17.9087 
 
 Surface and Volume Properties
  Accessible surface: 662.476  Positive charged surface: 460.174  Negative charged surface: 202.302  Volume: 368.5
  Hydrophobic surface: 467.85  Hydrophilic surface: 194.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03782419
PUBCHEM-ZINC06524331