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


PUBCHEM-ZINC05185062

 MMsINC code: MMs03221417
Type: Neutral
Formula: C24H28N2O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H28N2O/c27-23(26-24-14-17-11-18(15-24)13-19(12-17)16-24)25-22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,17-19,22H,11-16H2,(H2,25,26,27)/t17-,18+,19-,24-

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)=57.3778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -5.96661  SlogP: 5.1395  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12152  Sterimol/B1: 2.11316  Sterimol/B2: 3.80011  Sterimol/B3: 3.99012
  Sterimol/B4: 9.05318  Sterimol/L: 15.7296 
 
 Surface and Volume Properties
  Accessible surface: 633.71  Positive charged surface: 426.938  Negative charged surface: 206.772  Volume: 367.75
  Hydrophobic surface: 600.35  Hydrophilic surface: 33.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.