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


PUBCHEM-ZINC03784188

 MMsINC code: MMs03076050
Type: Neutral
Formula: C32H40N2O
SMILES:   O=C(N(Cc1ccccc1)C1CCC(CC1)c1ccccc1)Nc1c(cccc1C(C)C)C(C)C
InChI:   InChI=1/C32H40N2O/c1-23(2)29-16-11-17-30(24(3)4)31(29)33-32(35)34(22-25-12-7-5-8-13-25)28-20-18-27(19-21-28)26-14-9-6-10-15-26/h5-17,23-24,27-28H,18-22H2,1-4H3,(H,33,35)/t27-,28-

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)=124.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.685 g/mol  logS: -8.44522  SlogP: 8.9603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231814  Sterimol/B1: 2.14652  Sterimol/B2: 5.49097  Sterimol/B3: 7.07935
  Sterimol/B4: 8.69915  Sterimol/L: 18.2727 
 
 Surface and Volume Properties
  Accessible surface: 776.804  Positive charged surface: 500.422  Negative charged surface: 276.382  Volume: 504.625
  Hydrophobic surface: 695.86  Hydrophilic surface: 80.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.