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


CHEMBRIDGE-ZINC04785656

 MMsINC code: MMs00786748
Type: Neutral
Formula: C27H31NO
SMILES:   OC1(Cc2ccccc2)C(C)C(N(C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO/c1-20-25(23-15-9-5-10-16-23)28(3)26(24-17-11-6-12-18-24)21(2)27(20,29)19-22-13-7-4-8-14-22/h4-18,20-21,25-26,29H,19H2,1-3H3/t20-,21-,25-,26-/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)=253.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.551 g/mol  logS: -5.60698  SlogP: 5.85137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.394338  Sterimol/B1: 2.41209  Sterimol/B2: 5.51526  Sterimol/B3: 6.63724
  Sterimol/B4: 7.174  Sterimol/L: 12.9178 
 
 Surface and Volume Properties
  Accessible surface: 613.2  Positive charged surface: 377.774  Negative charged surface: 235.426  Volume: 399.125
  Hydrophobic surface: 577.969  Hydrophilic surface: 35.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00786749
CHEMBRIDGE-ZINC04785656