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


CHEMDIV-ZINC02059373

 MMsINC code: MMs00870139
Type: Neutral
Formula: C31H30N2O
SMILES:   OC(CNc1ccc(cc1)C)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C31H30N2O/c1-22-13-16-26(17-14-22)32-20-27(34)21-33-29-18-15-23(2)19-28(29)30(24-9-5-3-6-10-24)31(33)25-11-7-4-8-12-25/h3-19,27,32,34H,20-21H2,1-2H3/t27-/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)=124.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.594 g/mol  logS: -8.72645  SlogP: 7.33154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603656  Sterimol/B1: 3.53832  Sterimol/B2: 4.24381  Sterimol/B3: 6.87117
  Sterimol/B4: 7.40901  Sterimol/L: 20.0578 
 
 Surface and Volume Properties
  Accessible surface: 773.454  Positive charged surface: 466.936  Negative charged surface: 302.251  Volume: 468.125
  Hydrophobic surface: 729.201  Hydrophilic surface: 44.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.