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


CHEMDIV-ZINC06806694

 MMsINC code: MMs01034145
Type: Neutral
Formula: C25H27N3O
SMILES:   O=C(N1CCC(CC1)(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)CCC
InChI:   InChI=1/C25H27N3O/c1-2-7-24(29)28-14-12-25(13-15-28,20-16-26-22-10-5-3-8-18(20)22)21-17-27-23-11-6-4-9-19(21)23/h3-6,8-11,16-17,26-27H,2,7,12-15H2,1H3

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)=88.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -4.86004  SlogP: 5.3578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185026  Sterimol/B1: 3.98812  Sterimol/B2: 4.66782  Sterimol/B3: 5.07686
  Sterimol/B4: 7.42632  Sterimol/L: 16.157 
 
 Surface and Volume Properties
  Accessible surface: 642.608  Positive charged surface: 418.703  Negative charged surface: 220.69  Volume: 387.5
  Hydrophobic surface: 515.852  Hydrophilic surface: 126.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.