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


IBS-ZINC02129881

 MMsINC code: MMs01792469
Type: Neutral
Formula: C26H30N4O
SMILES:   O=C(NCCCN(CC)CC)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C
InChI:   InChI=1/C26H30N4O/c1-4-30(5-2)16-8-15-27-26(31)23-17-21-20-9-6-7-10-22(20)28-25(21)24(29-23)19-13-11-18(3)12-14-19/h6-7,9-14,17,28H,4-5,8,15-16H2,1-3H3,(H,27,31)

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)=85.9899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.553 g/mol  logS: -6.18555  SlogP: 5.15322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281763  Sterimol/B1: 2.16865  Sterimol/B2: 5.13516  Sterimol/B3: 5.26455
  Sterimol/B4: 9.30425  Sterimol/L: 20.0406 
 
 Surface and Volume Properties
  Accessible surface: 768.305  Positive charged surface: 489.148  Negative charged surface: 264.155  Volume: 427.5
  Hydrophobic surface: 652.48  Hydrophilic surface: 115.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01792470
IBS-ZINC02129881