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


NCID-ZINC05941819

 MMsINC code: MMs02512655
Type: Neutral
Formula: C30H34N2O5
SMILES:   OC1CCCN(CCC(=O)NCc2ccccc2)C1COC(=O)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H34N2O5/c33-27-17-10-19-32(20-18-28(34)31-21-23-11-4-1-5-12-23)26(27)22-37-29(35)30(36,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,26-27,33,36H,10,17-22H2,(H,31,34)/t26-,27+/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)=146.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.611 g/mol  logS: -5.40209  SlogP: 3.5754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978426  Sterimol/B1: 3.80629  Sterimol/B2: 4.17738  Sterimol/B3: 4.79988
  Sterimol/B4: 9.35412  Sterimol/L: 19.8342 
 
 Surface and Volume Properties
  Accessible surface: 819.655  Positive charged surface: 520.422  Negative charged surface: 299.234  Volume: 496.25
  Hydrophobic surface: 693.13  Hydrophilic surface: 126.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02512656
NCID-ZINC05941819