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


IFLAB-ZINC04062823

 MMsINC code: MMs02011433
Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C(NCc1ccccc1)C(=O)NCC(N1CCN(CC1)CC)c1cccnc1
InChI:   InChI=1/C22H29N5O2/c1-2-26-11-13-27(14-12-26)20(19-9-6-10-23-16-19)17-25-22(29)21(28)24-15-18-7-4-3-5-8-18/h3-10,16,20H,2,11-15,17H2,1H3,(H,24,28)(H,25,29)/t20-/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)=114.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -2.48517  SlogP: 1.5547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379506  Sterimol/B1: 2.09486  Sterimol/B2: 3.16654  Sterimol/B3: 4.00694
  Sterimol/B4: 10.4734  Sterimol/L: 20.5216 
 
 Surface and Volume Properties
  Accessible surface: 714.518  Positive charged surface: 513.849  Negative charged surface: 200.668  Volume: 396.375
  Hydrophobic surface: 578.258  Hydrophilic surface: 136.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02011434
IFLAB-ZINC04062823