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


PUBCHEM-ZINC03697740

 MMsINC code: MMs03047234
Type: Neutral
Formula: C26H32N4O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)C2CCCN(C2)C)cc1
InChI:   InChI=1/C26H32N4O/c1-29-17-7-10-21(18-29)25-24-11-5-6-16-27-26(24)30(28-25)22-12-14-23(15-13-22)31-19-20-8-3-2-4-9-20/h2-4,8-9,12-15,21,27H,5-7,10-11,16-19H2,1H3/t21-/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)=168.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -4.56498  SlogP: 5.27507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055015  Sterimol/B1: 2.29952  Sterimol/B2: 2.36059  Sterimol/B3: 6.0261
  Sterimol/B4: 9.79547  Sterimol/L: 20.7462 
 
 Surface and Volume Properties
  Accessible surface: 749.648  Positive charged surface: 543.814  Negative charged surface: 205.834  Volume: 429.375
  Hydrophobic surface: 711.781  Hydrophilic surface: 37.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03047235
PUBCHEM-ZINC03697740