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


IFLAB-ZINC04330897

 MMsINC code: MMs02042556
Type: Neutral
Formula: C24H32N4O3
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)Nc1ccc(cc1)CC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O3/c1-4-18-5-9-20(10-6-18)26-24(30)23(29)25-17-22(28-13-15-31-16-14-28)19-7-11-21(12-8-19)27(2)3/h5-12,22H,4,13-17H2,1-3H3,(H,25,29)(H,26,30)/t22-/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)=159.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -4.63336  SlogP: 2.53867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509472  Sterimol/B1: 2.09321  Sterimol/B2: 5.11016  Sterimol/B3: 7.00808
  Sterimol/B4: 7.14833  Sterimol/L: 19.674 
 
 Surface and Volume Properties
  Accessible surface: 758.418  Positive charged surface: 572.581  Negative charged surface: 185.838  Volume: 428.75
  Hydrophobic surface: 635.442  Hydrophilic surface: 122.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02042557
IFLAB-ZINC04330897