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


NCID-ZINC06040637

 MMsINC code: MMs02518959
Type: Neutral
Formula: C31H38N2O3
SMILES:   O(C)c1cc2c(cc1)C(O)C(CC2)CN1CCN(CC1)CCOC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C31H38N2O3/c1-35-28-14-15-29-26(22-28)12-13-27(30(29)34)23-33-18-16-32(17-19-33)20-21-36-31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-11,14-15,22,27,30-31,34H,12-13,16-21,23H2,1H3/t27-,30-/m1/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)=150.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.656 g/mol  logS: -5.60476  SlogP: 4.90577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778899  Sterimol/B1: 3.71486  Sterimol/B2: 3.99189  Sterimol/B3: 5.12197
  Sterimol/B4: 7.71265  Sterimol/L: 23.0184 
 
 Surface and Volume Properties
  Accessible surface: 832.059  Positive charged surface: 597.733  Negative charged surface: 234.325  Volume: 503.125
  Hydrophobic surface: 786.704  Hydrophilic surface: 45.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02518960
NCID-ZINC06040637