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


NCID-ZINC05062995

 MMsINC code: MMs02434773
Type: Neutral
Formula: C22H29N3O
SMILES:   O=C(NC1CCCCC1)C1CC2C(N(C1)C)Cc1c3c2cccc3[nH]c1
InChI:   InChI=1/C22H29N3O/c1-25-13-15(22(26)24-16-6-3-2-4-7-16)10-18-17-8-5-9-19-21(17)14(12-23-19)11-20(18)25/h5,8-9,12,15-16,18,20,23H,2-4,6-7,10-11,13H2,1H3,(H,24,26)/t15-,18-,20-/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)=70.7263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -3.41693  SlogP: 3.57677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031586  Sterimol/B1: 2.12802  Sterimol/B2: 3.25584  Sterimol/B3: 3.37721
  Sterimol/B4: 9.19133  Sterimol/L: 18.2453 
 
 Surface and Volume Properties
  Accessible surface: 612.569  Positive charged surface: 460.186  Negative charged surface: 147.911  Volume: 356.375
  Hydrophobic surface: 528.944  Hydrophilic surface: 83.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02434774
NCID-ZINC05062995