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


CHEMBLOCK-ZINC04357362

 MMsINC code: MMs00548860
Type: Tautomer
Formula: C27H26N2
SMILES:   n1(c2c(CCN3CCCC23c2ccccc2)c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C27H26N2/c1-3-10-21(11-4-1)20-29-25-15-8-7-14-23(25)24-16-19-28-18-9-17-27(28,26(24)29)22-12-5-2-6-13-22/h1-8,10-15H,9,16-20H2/t27-/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)=130.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.519 g/mol  logS: -5.86521  SlogP: 6.16297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316615  Sterimol/B1: 2.40345  Sterimol/B2: 4.53457  Sterimol/B3: 4.89337
  Sterimol/B4: 9.96881  Sterimol/L: 13.1505 
 
 Surface and Volume Properties
  Accessible surface: 573.559  Positive charged surface: 381.286  Negative charged surface: 188.662  Volume: 391.375
  Hydrophobic surface: 561.979  Hydrophilic surface: 11.58
 
 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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00548859
CHEMBLOCK-ZINC04357362