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


NCID-ZINC03592414

 MMsINC code: MMs02380656
Type: Neutral
Formula: C23H27ClN4O4
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc(NCCN)cc2
InChI:   InChI=1/C23H27ClN4O4/c1-30-19-9-13-8-17(27-20(13)22(32-3)21(19)31-2)23(29)28-12-14(11-24)16-5-4-15(10-18(16)28)26-7-6-25/h4-5,8-10,14,26-27H,6-7,11-12,25H2,1-3H3/t14-/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)=146.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.946 g/mol  logS: -4.15437  SlogP: 3.5471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0206963  Sterimol/B1: 1.969  Sterimol/B2: 3.14572  Sterimol/B3: 3.59874
  Sterimol/B4: 10.454  Sterimol/L: 21.1397 
 
 Surface and Volume Properties
  Accessible surface: 742.823  Positive charged surface: 542.922  Negative charged surface: 194.09  Volume: 425
  Hydrophobic surface: 542.089  Hydrophilic surface: 200.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02380657
NCID-ZINC03592414