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


IBS-ZINC02399309

 MMsINC code: MMs01851275
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(NCCC(C)C)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)CCCC)cccc3
InChI:   InChI=1/C26H31N5O/c1-4-5-8-18-11-13-19(14-12-18)31-24(27)22(26(32)28-16-15-17(2)3)23-25(31)30-21-10-7-6-9-20(21)29-23/h6-7,9-14,17H,4-5,8,15-16,27H2,1-3H3,(H,28,32)

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)=128.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -8.12754  SlogP: 5.27437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441481  Sterimol/B1: 2.485  Sterimol/B2: 3.97133  Sterimol/B3: 5.6316
  Sterimol/B4: 9.45597  Sterimol/L: 22.0875 
 
 Surface and Volume Properties
  Accessible surface: 795.873  Positive charged surface: 530.137  Negative charged surface: 265.736  Volume: 439.125
  Hydrophobic surface: 607.998  Hydrophilic surface: 187.875
 
 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: no related molecules available.