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


PUBCHEM-ZINC06452457

 MMsINC code: MMs03741234
Type: Neutral
Formula: C22H34N4O2
SMILES:   O=C(NCC1CCC(N)CC1)C1N(CCC1)C(=O)C(NC)Cc1ccccc1
InChI:   InChI=1/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20-/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)=94.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -2.70199  SlogP: 1.44177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630709  Sterimol/B1: 1.969  Sterimol/B2: 2.85391  Sterimol/B3: 6.42736
  Sterimol/B4: 7.84598  Sterimol/L: 20.8966 
 
 Surface and Volume Properties
  Accessible surface: 708.622  Positive charged surface: 541.972  Negative charged surface: 166.651  Volume: 400.5
  Hydrophobic surface: 599.101  Hydrophilic surface: 109.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03741235
PUBCHEM-ZINC06452457