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


IFLAB-ZINC04335372

 MMsINC code: MMs02042826
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1C)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C23H30N2O4/c1-17-6-4-5-7-21(17)25-12-10-24(11-13-25)15-20(27)16-29-22-9-8-19(18(2)26)14-23(22)28-3/h4-9,14,20,27H,10-13,15-16H2,1-3H3/t20-/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)=188.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.52432  SlogP: 2.76812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316822  Sterimol/B1: 2.50115  Sterimol/B2: 2.53514  Sterimol/B3: 5.25641
  Sterimol/B4: 7.75905  Sterimol/L: 22.2415 
 
 Surface and Volume Properties
  Accessible surface: 717.228  Positive charged surface: 514.185  Negative charged surface: 203.043  Volume: 402
  Hydrophobic surface: 612.383  Hydrophilic surface: 104.845
 
 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


MMs02042827
IFLAB-ZINC04335372