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


PUBCHEM-ZINC03737861

 MMsINC code: MMs03064939
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CC)c1cc(CC)c(cc1)C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C23H28N2O2/c1-4-15-13-16(26-5-2)7-9-18(15)22-23-19(11-12-24-22)20-14-17(27-6-3)8-10-21(20)25-23/h7-10,13-14,22,24-25H,4-6,11-12H2,1-3H3/t22-/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)=92.7607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.26429  SlogP: 4.85824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694214  Sterimol/B1: 2.02811  Sterimol/B2: 2.92588  Sterimol/B3: 6.09397
  Sterimol/B4: 9.58768  Sterimol/L: 18.2819 
 
 Surface and Volume Properties
  Accessible surface: 669.38  Positive charged surface: 472.78  Negative charged surface: 191.152  Volume: 372.5
  Hydrophobic surface: 555.684  Hydrophilic surface: 113.696
 
 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


MMs03064940
PUBCHEM-ZINC03737861