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


PUBCHEM-ZINC05412787

 MMsINC code: MMs03260992
Type: Neutral
Formula: C21H24N2O3
SMILES:   OC1C23C(Nc4c2cccc4)C2N4C(C3)C1(C(C2)\C(\C4)=C\C)C(OC)=O
InChI:   InChI=1/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3+/t13-,15-,16-,17+,18-,20+,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)=598.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -2.44049  SlogP: 1.6751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190433  Sterimol/B1: 3.85062  Sterimol/B2: 4.26774  Sterimol/B3: 4.56554
  Sterimol/B4: 5.88276  Sterimol/L: 15.5151 
 
 Surface and Volume Properties
  Accessible surface: 529.226  Positive charged surface: 391.861  Negative charged surface: 137.366  Volume: 320.25
  Hydrophobic surface: 443.329  Hydrophilic surface: 85.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03260993
PUBCHEM-ZINC05412787