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


NCID-ZINC04900322

 MMsINC code: MMs02414865
Type: Neutral
Formula: C24H35NO2
SMILES:   OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)CN1CCCCC1
InChI:   InChI=1/C24H35NO2/c1-23-11-9-20-19-8-6-18(26)15-17(19)5-7-21(20)22(23)10-12-24(23,27)16-25-13-3-2-4-14-25/h6,8,15,20-22,26-27H,2-5,7,9-14,16H2,1H3/t20-,21+,22+,23+,24+/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)=134.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.549 g/mol  logS: -4.87043  SlogP: 4.46527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612436  Sterimol/B1: 2.02996  Sterimol/B2: 4.11645  Sterimol/B3: 4.14127
  Sterimol/B4: 4.95578  Sterimol/L: 19.2713 
 
 Surface and Volume Properties
  Accessible surface: 609.937  Positive charged surface: 462.87  Negative charged surface: 147.067  Volume: 380.875
  Hydrophobic surface: 522.312  Hydrophilic surface: 87.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02414866
NCID-ZINC04900322