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


CHEMDIV-ZINC02469359

 MMsINC code: MMs00879033
Type: Neutral
Formula: C26H30N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H30N4O2/c1-29-24(21-17-28-22-12-5-4-9-18(21)22)23(19-10-2-3-11-20(19)26(29)32)25(31)27-13-8-16-30-14-6-7-15-30/h2-5,9-12,17,23-24,28H,6-8,13-16H2,1H3,(H,27,31)/t23-,24+/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)=76.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.552 g/mol  logS: -4.36586  SlogP: 3.776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114388  Sterimol/B1: 2.07641  Sterimol/B2: 4.26541  Sterimol/B3: 8.01268
  Sterimol/B4: 8.63887  Sterimol/L: 19.3456 
 
 Surface and Volume Properties
  Accessible surface: 734.653  Positive charged surface: 519.222  Negative charged surface: 212.616  Volume: 430.25
  Hydrophobic surface: 641.656  Hydrophilic surface: 92.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00879034
CHEMDIV-ZINC02469359