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


IBS-ZINC06755187

 MMsINC code: MMs01967698
Type: Neutral
Formula: C23H25N3O3
SMILES:   O=C1N(c2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1CCCO)CCC
InChI:   InChI=1/C23H25N3O3/c1-2-12-25-20-11-6-4-8-16(20)18(23(25)29)15-21-24-19-10-5-3-9-17(19)22(28)26(21)13-7-14-27/h3-6,8-11,18,27H,2,7,12-15H2,1H3/t18-/m0/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)=65.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.44446  SlogP: 3.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172431  Sterimol/B1: 2.55785  Sterimol/B2: 4.11099  Sterimol/B3: 6.41126
  Sterimol/B4: 9.65454  Sterimol/L: 14.2936 
 
 Surface and Volume Properties
  Accessible surface: 665.085  Positive charged surface: 441.189  Negative charged surface: 223.896  Volume: 382.625
  Hydrophobic surface: 533.533  Hydrophilic surface: 131.552
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.