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


PUBCHEM-ZINC05735615

 MMsINC code: MMs03365537
Type: Neutral
Formula: C24H29N
SMILES:   N1(CCCCC1C)CCC=C1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C24H29N/c1-19-9-6-7-17-25(19)18-8-14-24-22-12-4-2-10-20(22)15-16-21-11-3-5-13-23(21)24/h2-5,10-14,19H,6-9,15-18H2,1H3/t19-/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)=102.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.503 g/mol  logS: -5.34872  SlogP: 5.29863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178594  Sterimol/B1: 2.31692  Sterimol/B2: 3.54268  Sterimol/B3: 6.46542
  Sterimol/B4: 7.38309  Sterimol/L: 16.0955 
 
 Surface and Volume Properties
  Accessible surface: 618.042  Positive charged surface: 425.775  Negative charged surface: 192.267  Volume: 361.625
  Hydrophobic surface: 593.428  Hydrophilic surface: 24.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03365538
PUBCHEM-ZINC05735615