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


CHEMBLOCK-ZINC04698237

 MMsINC code: MMs00570713
Type: Neutral
Formula: C25H33NO2
SMILES:   O=C1N(CCC23CC4CC(C2)CC(C3)C4)C(=O)C(C)C1Cc1ccc(cc1)C
InChI:   InChI=1/C25H33NO2/c1-16-3-5-18(6-4-16)12-22-17(2)23(27)26(24(22)28)8-7-25-13-19-9-20(14-25)11-21(10-19)15-25/h3-6,17,19-22H,7-15H2,1-2H3/t17-,19-,20+,21-,22-,25+/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)=62.6614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.544 g/mol  logS: -7.19657  SlogP: 4.76509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736818  Sterimol/B1: 2.28069  Sterimol/B2: 3.35253  Sterimol/B3: 4.40637
  Sterimol/B4: 10.0769  Sterimol/L: 16.9402 
 
 Surface and Volume Properties
  Accessible surface: 657.645  Positive charged surface: 466.659  Negative charged surface: 190.986  Volume: 389
  Hydrophobic surface: 592  Hydrophilic surface: 65.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.