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


PEAKDALE-ZINC01742321

 MMsINC code: MMs02615302
Type: Neutral
Formula: C21H27N3O4
SMILES:   O(C)c1ccccc1CNC(=O)C1CCCCC1c1nc(OC)cc(OC)n1
InChI:   InChI=1/C21H27N3O4/c1-26-17-11-7-4-8-14(17)13-22-21(25)16-10-6-5-9-15(16)20-23-18(27-2)12-19(24-20)28-3/h4,7-8,11-12,15-16H,5-6,9-10,13H2,1-3H3,(H,22,25)/t15-,16-/m0/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)=43.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -4.08258  SlogP: 3.359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288994  Sterimol/B1: 2.87444  Sterimol/B2: 4.03828  Sterimol/B3: 7.56691
  Sterimol/B4: 8.60022  Sterimol/L: 14.9327 
 
 Surface and Volume Properties
  Accessible surface: 689.437  Positive charged surface: 541.209  Negative charged surface: 148.228  Volume: 378.125
  Hydrophobic surface: 623.047  Hydrophilic surface: 66.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.