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


IBS-ZINC02228353

 MMsINC code: MMs01809393
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)C(CCC)CCC)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H33N3O2/c1-5-7-19(8-6-2)24(30)28-25-26-15-21-22(27-25)13-20(14-23(21)29)18-11-9-17(10-12-18)16(3)4/h9-12,15-16,19-20H,5-8,13-14H2,1-4H3,(H,26,27,28,30)/t20-/m1/s1

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)=59.9638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -7.29526  SlogP: 5.66757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544375  Sterimol/B1: 2.34935  Sterimol/B2: 4.88954  Sterimol/B3: 4.9904
  Sterimol/B4: 6.69361  Sterimol/L: 22.7306 
 
 Surface and Volume Properties
  Accessible surface: 748.506  Positive charged surface: 528.953  Negative charged surface: 219.554  Volume: 423.125
  Hydrophobic surface: 560.119  Hydrophilic surface: 188.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.