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


IBS-ZINC04871619

 MMsINC code: MMs01904177
Type: Neutral
Formula: C21H29N3O
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CC(CC(C1)C)C
InChI:   InChI=1/C21H29N3O/c1-14-4-5-19-17(9-14)18-12-24(7-6-20(18)22-19)21(25)13-23-10-15(2)8-16(3)11-23/h4-5,9,15-16,22H,6-8,10-13H2,1-3H3/t15-,16+

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)=77.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -3.58121  SlogP: 3.60529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458291  Sterimol/B1: 2.45055  Sterimol/B2: 3.00226  Sterimol/B3: 4.58054
  Sterimol/B4: 7.60926  Sterimol/L: 18.1144 
 
 Surface and Volume Properties
  Accessible surface: 635.982  Positive charged surface: 467.283  Negative charged surface: 163.071  Volume: 354.75
  Hydrophobic surface: 532.732  Hydrophilic surface: 103.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01904178
IBS-ZINC04871619