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


ENAMINE-ZINC06559784

 MMsINC code: MMs01674086
Type: Tautomer
Formula: C23H30N2O3
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)CN1CCC(CC1)C(=O)N
InChI:   InChI=1/C23H30N2O3/c1-17-7-5-6-10-21(17)22(18-8-3-2-4-9-18)28-16-20(26)15-25-13-11-19(12-14-25)23(24)27/h2-10,19-20,22,26H,11-16H2,1H3,(H2,24,27)/t20-,22+/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)=94.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -4.02567  SlogP: 2.75472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772331  Sterimol/B1: 2.24187  Sterimol/B2: 4.36107  Sterimol/B3: 6.35404
  Sterimol/B4: 7.24116  Sterimol/L: 17.9523 
 
 Surface and Volume Properties
  Accessible surface: 690.166  Positive charged surface: 468.201  Negative charged surface: 221.965  Volume: 391.375
  Hydrophobic surface: 555.428  Hydrophilic surface: 134.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01674085
ENAMINE-ZINC06559784