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


PUBCHEM-ZINC03735206

 MMsINC code: MMs03063407
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cc(cc1C)C
InChI:   InChI=1/C27H28N2O2/c1-17-13-18(2)25-22(14-17)21-11-12-28-26(27(21)29-25)20-9-10-23(24(15-20)30-3)31-16-19-7-5-4-6-8-19/h4-10,13-15,26,28-29H,11-12,16H2,1-3H3/t26-/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)=115.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.02302  SlogP: 5.96931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123462  Sterimol/B1: 2.48191  Sterimol/B2: 3.24293  Sterimol/B3: 7.46627
  Sterimol/B4: 8.3049  Sterimol/L: 20.0669 
 
 Surface and Volume Properties
  Accessible surface: 742.624  Positive charged surface: 495.483  Negative charged surface: 241.513  Volume: 418.625
  Hydrophobic surface: 702.955  Hydrophilic surface: 39.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03063408
PUBCHEM-ZINC03735206