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


PUBCHEM-ZINC05985238

 MMsINC code: MMs03477635
Type: Neutral
Formula: C22H31N3O2
SMILES:   O(CCCN(C)C)c1cc2c(cc1OC)CCNC2c1ncc(cc1)CC
InChI:   InChI=1/C22H31N3O2/c1-5-16-7-8-19(24-15-16)22-18-14-21(27-12-6-11-25(2)3)20(26-4)13-17(18)9-10-23-22/h7-8,13-15,22-23H,5-6,9-12H2,1-4H3/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)=107.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -2.84804  SlogP: 3.31364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114432  Sterimol/B1: 2.22757  Sterimol/B2: 2.54562  Sterimol/B3: 5.26692
  Sterimol/B4: 13.5674  Sterimol/L: 16.4193 
 
 Surface and Volume Properties
  Accessible surface: 695.816  Positive charged surface: 582.221  Negative charged surface: 113.595  Volume: 387.75
  Hydrophobic surface: 630.369  Hydrophilic surface: 65.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03477636
PUBCHEM-ZINC05985238