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


IFLAB-ZINC04315070

 MMsINC code: MMs02039175
Type: Neutral
Formula: C22H26N4O
SMILES:   O=C(Nc1cc(cc(c1)C)C)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-15-11-16(2)13-18(12-15)23-21(27)14-26-9-7-17(8-10-26)22-24-19-5-3-4-6-20(19)25-22/h3-6,11-13,17H,7-10,14H2,1-2H3,(H,23,27)(H,24,25)

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)=87.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.94053  SlogP: 3.99784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033231  Sterimol/B1: 2.56243  Sterimol/B2: 4.56318  Sterimol/B3: 4.8091
  Sterimol/B4: 5.64383  Sterimol/L: 21.1557 
 
 Surface and Volume Properties
  Accessible surface: 667.694  Positive charged surface: 457.421  Negative charged surface: 210.273  Volume: 366.75
  Hydrophobic surface: 596.28  Hydrophilic surface: 71.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02039176
IFLAB-ZINC04315070