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


CHEMBRIDGE-ZINC04749177

 MMsINC code: MMs00783137
Type: Neutral
Formula: C21H28N2O2
SMILES:   O=C(NC(C(=O)Nc1ccccc1C)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H28N2O2/c1-13-5-3-4-6-18(13)23-19(24)14(2)22-20(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17H,7-12H2,1-2H3,(H,22,25)(H,23,24)/t14-,15-,16+,17-,21-/m0/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)=86.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -5.64509  SlogP: 3.65462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555538  Sterimol/B1: 3.11585  Sterimol/B2: 3.83324  Sterimol/B3: 3.93927
  Sterimol/B4: 6.72034  Sterimol/L: 17.1299 
 
 Surface and Volume Properties
  Accessible surface: 599.384  Positive charged surface: 414.13  Negative charged surface: 185.254  Volume: 343.375
  Hydrophobic surface: 529.599  Hydrophilic surface: 69.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.