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


PUBCHEM-ZINC03759805

 MMsINC code: MMs03072944
Type: Neutral
Formula: C23H30N2O2
SMILES:   OC(=O)C1CCN(CC1)C(c1ccc(cc1)CC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O2/c1-4-17-5-7-18(8-6-17)22(19-9-11-21(12-10-19)24(2)3)25-15-13-20(14-16-25)23(26)27/h5-12,20,22H,4,13-16H2,1-3H3,(H,26,27)/t22-/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)=92.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -4.24548  SlogP: 4.29647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141194  Sterimol/B1: 2.70318  Sterimol/B2: 3.37244  Sterimol/B3: 4.61089
  Sterimol/B4: 11.6687  Sterimol/L: 15.6522 
 
 Surface and Volume Properties
  Accessible surface: 660.007  Positive charged surface: 489.301  Negative charged surface: 170.707  Volume: 383.5
  Hydrophobic surface: 546.393  Hydrophilic surface: 113.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.