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


IBS-ZINC02138917

 MMsINC code: MMs01794460
Type: Neutral
Formula: C27H29N3O
SMILES:   O=C(NC1CCCCCCC1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C
InChI:   InChI=1/C27H29N3O/c1-18-13-15-19(16-14-18)25-26-22(21-11-7-8-12-23(21)29-26)17-24(30-25)27(31)28-20-9-5-3-2-4-6-10-20/h7-8,11-17,20,29H,2-6,9-10H2,1H3,(H,28,31)

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)=144.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.549 g/mol  logS: -7.93305  SlogP: 6.53422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433953  Sterimol/B1: 2.07963  Sterimol/B2: 3.94567  Sterimol/B3: 4.03333
  Sterimol/B4: 13.2466  Sterimol/L: 16.9803 
 
 Surface and Volume Properties
  Accessible surface: 716.41  Positive charged surface: 435.251  Negative charged surface: 264.191  Volume: 417
  Hydrophobic surface: 659.127  Hydrophilic surface: 57.283
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.