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


IBS-ZINC02400829

 MMsINC code: MMs01851834
Type: Neutral
Formula: C27H26N3O2+
SMILES:   O(c1ccc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccc(cc2)C)cc1)c1ccccc1
InChI:   InChI=1/C27H25N3O2/c1-20-9-11-21(12-10-20)25-18-29(27-8-5-17-30(25)27)19-26(31)28-22-13-15-24(16-14-22)32-23-6-3-2-4-7-23/h2-4,6-7,9-16,18H,5,8,17,19H2,1H3/p+1

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)=151.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.524 g/mol  logS: -6.61843  SlogP: 5.66099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125702  Sterimol/B1: 2.52692  Sterimol/B2: 3.32504  Sterimol/B3: 6.63791
  Sterimol/B4: 7.87132  Sterimol/L: 20.734 
 
 Surface and Volume Properties
  Accessible surface: 746.26  Positive charged surface: 486.706  Negative charged surface: 259.553  Volume: 424.375
  Hydrophobic surface: 675.731  Hydrophilic surface: 70.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.