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


PUBCHEM-ZINC01847387

 MMsINC code: MMs02824552
Type: Neutral
Formula: C23H29NO3
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)CCC1N(CCC1)CCC
InChI:   InChI=1/C23H29NO3/c1-2-16-24-17-9-14-21(24)15-18-27-22(25)23(26,19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,21,26H,2,9,14-18H2,1H3/t21-/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)=103.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -4.51299  SlogP: 4.0417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705815  Sterimol/B1: 3.56271  Sterimol/B2: 3.91671  Sterimol/B3: 4.31615
  Sterimol/B4: 7.65412  Sterimol/L: 17.3848 
 
 Surface and Volume Properties
  Accessible surface: 687.314  Positive charged surface: 458.868  Negative charged surface: 228.445  Volume: 382.125
  Hydrophobic surface: 616.342  Hydrophilic surface: 70.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02824553
PUBCHEM-ZINC01847387