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


PUBCHEM-ZINC04719295

 MMsINC code: MMs03162888
Type: Neutral
Formula: C24H31N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCCCC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H31N3O2/c1-4-5-6-7-12-25-24(28)16-21(19-9-8-10-20(15-19)29-3)22-17-26-23-14-18(2)11-13-27(22)23/h8-11,13-15,17,21H,4-7,12,16H2,1-3H3,(H,25,28)/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)=71.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.95604  SlogP: 4.9978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607767  Sterimol/B1: 3.9322  Sterimol/B2: 3.95501  Sterimol/B3: 4.72557
  Sterimol/B4: 8.83496  Sterimol/L: 22.056 
 
 Surface and Volume Properties
  Accessible surface: 742.54  Positive charged surface: 541.156  Negative charged surface: 201.384  Volume: 409.875
  Hydrophobic surface: 653.509  Hydrophilic surface: 89.031
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.