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


CHEMDIV-ZINC06803312

 MMsINC code: MMs01030460
Type: Neutral
Formula: C26H33N3O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCC1N(CCC1)CC)Cc1cc(ccc1C)C
InChI:   InChI=1/C26H33N3O2/c1-4-28-13-7-8-21(28)15-27-16-23-22-9-5-6-10-24(22)29(25(23)26(30)31)17-20-14-18(2)11-12-19(20)3/h5-6,9-12,14,21,27H,4,7-8,13,15-17H2,1-3H3,(H,30,31)/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)=83.1059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -4.92483  SlogP: 5.11134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141176  Sterimol/B1: 4.07166  Sterimol/B2: 5.83137  Sterimol/B3: 5.941
  Sterimol/B4: 7.51934  Sterimol/L: 17.5364 
 
 Surface and Volume Properties
  Accessible surface: 728.841  Positive charged surface: 492.784  Negative charged surface: 231.669  Volume: 436.75
  Hydrophobic surface: 622.594  Hydrophilic surface: 106.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01030461
CHEMDIV-ZINC06803312