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


CHEMDIV-ZINC07007400

 MMsINC code: MMs01072016
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(NCCCN1CCC(CC1)Cc1ccccc1)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C26H33N3O/c1-19-20(2)28-25-10-9-23(18-24(19)25)26(30)27-13-6-14-29-15-11-22(12-16-29)17-21-7-4-3-5-8-21/h3-5,7-10,18,22,28H,6,11-17H2,1-2H3,(H,27,30)

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)=65.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -5.16596  SlogP: 4.85931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235051  Sterimol/B1: 2.72961  Sterimol/B2: 4.15591  Sterimol/B3: 4.58975
  Sterimol/B4: 6.73549  Sterimol/L: 23.0621 
 
 Surface and Volume Properties
  Accessible surface: 762.094  Positive charged surface: 518.012  Negative charged surface: 238.276  Volume: 425.625
  Hydrophobic surface: 687.672  Hydrophilic surface: 74.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01072017
CHEMDIV-ZINC07007400