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


KEYORGANICS-ZINC04108514

 MMsINC code: MMs02124071
Type: Neutral
Formula: C21H30N2O3
SMILES:   O1C(CN(CC1C)C\C=C\C1N(CCC1)C(OCc1ccccc1)=O)C
InChI:   InChI=1/C21H30N2O3/c1-17-14-22(15-18(2)26-17)12-6-10-20-11-7-13-23(20)21(24)25-16-19-8-4-3-5-9-19/h3-6,8-10,17-18,20H,7,11-16H2,1-2H3/b10-6+/t17-,18+,20-/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)=73.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -3.40383  SlogP: 3.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159215  Sterimol/B1: 2.46815  Sterimol/B2: 3.5935  Sterimol/B3: 5.63206
  Sterimol/B4: 9.89007  Sterimol/L: 16.6053 
 
 Surface and Volume Properties
  Accessible surface: 680.997  Positive charged surface: 498.558  Negative charged surface: 182.439  Volume: 368.75
  Hydrophobic surface: 581.857  Hydrophilic surface: 99.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02124072
KEYORGANICS-ZINC04108514