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


CHEMDIV-ZINC04766958

 MMsINC code: MMs00952171
Type: Neutral
Formula: C23H25N3O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N1CC(N(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C23H25N3O3/c1-15-6-5-7-17(12-15)26-11-10-25(14-16(26)2)21(27)13-19-18-8-3-4-9-20(18)24-22(19)23(28)29/h3-9,12,16,24H,10-11,13-14H2,1-2H3,(H,28,29)/t16-/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)=135.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.57043  SlogP: 3.45429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613311  Sterimol/B1: 3.19068  Sterimol/B2: 5.22638  Sterimol/B3: 5.40635
  Sterimol/B4: 6.20538  Sterimol/L: 18.697 
 
 Surface and Volume Properties
  Accessible surface: 659.793  Positive charged surface: 426.871  Negative charged surface: 229.527  Volume: 382.125
  Hydrophobic surface: 504.445  Hydrophilic surface: 155.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00952172
CHEMDIV-ZINC04766958