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


PUBCHEM-ZINC04156622

 MMsINC code: MMs03094477
Type: Neutral
Formula: C33H33N3O
SMILES:   O=C(N(Cc1ccccc1)CCc1ccccc1)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C33H33N3O/c1-25-17-20-36-31(23-34-32(36)21-25)30(29-16-10-9-11-26(29)2)22-33(37)35(24-28-14-7-4-8-15-28)19-18-27-12-5-3-6-13-27/h3-17,20-21,23,30H,18-19,22,24H2,1-2H3/t30-/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)=133.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.647 g/mol  logS: -6.79622  SlogP: 7.13899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252641  Sterimol/B1: 2.3287  Sterimol/B2: 3.14609  Sterimol/B3: 9.47769
  Sterimol/B4: 9.75759  Sterimol/L: 19.5479 
 
 Surface and Volume Properties
  Accessible surface: 819.362  Positive charged surface: 483.351  Negative charged surface: 336.011  Volume: 507.25
  Hydrophobic surface: 784.845  Hydrophilic surface: 34.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.