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


ENAMINE-ZINC04162702

 MMsINC code: MMs01531979
Type: Neutral
Formula: C24H27N5+2
SMILES:   [nH+]1ccccc1N1CC[NH+](CC1)C(c1c2c([nH]c1C)cccc2)c1ncccc1
InChI:   InChI=1/C24H25N5/c1-18-23(19-8-2-3-9-20(19)27-18)24(21-10-4-6-12-25-21)29-16-14-28(15-17-29)22-11-5-7-13-26-22/h2-13,24,27H,14-17H2,1H3/p+2/t24-/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)=117.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.515 g/mol  logS: -3.39723  SlogP: 2.27542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208201  Sterimol/B1: 2.14368  Sterimol/B2: 4.74616  Sterimol/B3: 6.77935
  Sterimol/B4: 8.48474  Sterimol/L: 15.8039 
 
 Surface and Volume Properties
  Accessible surface: 661.497  Positive charged surface: 466.176  Negative charged surface: 194.465  Volume: 398.375
  Hydrophobic surface: 574.72  Hydrophilic surface: 86.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs01531980
ENAMINE-ZINC04162702


MMs01531981
ENAMINE-ZINC04162702