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


CHEMDIV-ZINC05126042

MMsINC code: MMs00990324

Type: Neutral
Formula: C22H25N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)NC(CCO)C)C
InChI:   InChI=1/C22H25N5O3/c1-14(11-12-28)23-21-24-19-18(20(29)26(3)22(30)25(19)2)27(21)13-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,14,28H,11-13H2,1-3H3,(H,23,24)/t14-/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)=33.1002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -5.05875  SlogP: 3.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130312  Sterimol/B1: 2.46322  Sterimol/B2: 2.59203  Sterimol/B3: 5.08947
  Sterimol/B4: 9.87544  Sterimol/L: 14.9821 
 
 Surface and Volume Properties
  Accessible surface: 627.949  Positive charged surface: 452.912  Negative charged surface: 169.961  Volume: 387.5
  Hydrophobic surface: 479.465  Hydrophilic surface: 148.484
 
 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: no related molecules available.