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


ENAMINE-ZINC05557257

 MMsINC code: MMs01621313
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NC12CC3CC(C1)CC(C2)C3)Cc1ccccc1
InChI:   InChI=1/C26H27N3O2/c30-24(27-26-13-18-10-19(14-26)12-20(11-18)15-26)23-21-8-4-5-9-22(21)25(31)29(28-23)16-17-6-2-1-3-7-17/h1-9,18-20H,10-16H2,(H,27,30)/t18-,19+,20-,26-

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)=126.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.85241  SlogP: 4.3981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090944  Sterimol/B1: 2.38033  Sterimol/B2: 2.64702  Sterimol/B3: 5.23103
  Sterimol/B4: 10.6573  Sterimol/L: 16.0247 
 
 Surface and Volume Properties
  Accessible surface: 671.714  Positive charged surface: 448.433  Negative charged surface: 223.281  Volume: 400.625
  Hydrophobic surface: 611.449  Hydrophilic surface: 60.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.