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


NCID-ZINC05495506

 MMsINC code: MMs02467112
Type: Tautomer
Formula: C24H29N3
SMILES:   n1c2c(cccc2)c(cc1)\C=C/c1ccc(N(CCCN(C)C)CC)cc1
InChI:   InChI=1/C24H29N3/c1-4-27(19-7-18-26(2)3)22-14-11-20(12-15-22)10-13-21-16-17-25-24-9-6-5-8-23(21)24/h5-6,8-17H,4,7,18-19H2,1-3H3/b13-10-

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)=126.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.517 g/mol  logS: -5.20188  SlogP: 5.1832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854825  Sterimol/B1: 2.19298  Sterimol/B2: 2.35164  Sterimol/B3: 4.91023
  Sterimol/B4: 10.2135  Sterimol/L: 15.256 
 
 Surface and Volume Properties
  Accessible surface: 657.094  Positive charged surface: 476.657  Negative charged surface: 177.728  Volume: 388.875
  Hydrophobic surface: 599.403  Hydrophilic surface: 57.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs02467111
NCID-ZINC05495506