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


IFLAB-ZINC04330708

 MMsINC code: MMs02042472
Type: Neutral
Formula: C23H29N5O3
SMILES:   O=C(N)c1ccc(NC(=O)C(=O)NCC(N2CCCC2)c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C23H29N5O3/c1-27(2)19-11-7-16(8-12-19)20(28-13-3-4-14-28)15-25-22(30)23(31)26-18-9-5-17(6-10-18)21(24)29/h5-12,20H,3-4,13-15H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)/t20-/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)=128.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.517 g/mol  logS: -4.15724  SlogP: 1.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521703  Sterimol/B1: 2.38202  Sterimol/B2: 2.75688  Sterimol/B3: 4.45564
  Sterimol/B4: 10.9912  Sterimol/L: 19.4904 
 
 Surface and Volume Properties
  Accessible surface: 737.06  Positive charged surface: 531.623  Negative charged surface: 205.436  Volume: 414.5
  Hydrophobic surface: 544.97  Hydrophilic surface: 192.09
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02042473
IFLAB-ZINC04330708