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


CHEMBRIDGE-ZINC02330448

 MMsINC code: MMs00707393
Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)CN1CCCCC1C)C
InChI:   InChI=1/C22H29N5O2/c1-16-9-7-8-13-26(16)15-18-23-20-19(21(28)25(3)22(29)24(20)2)27(18)14-12-17-10-5-4-6-11-17/h4-6,10-11,16H,7-9,12-15H2,1-3H3/t16-/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)=19.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.30233  SlogP: 3.67477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114214  Sterimol/B1: 2.4444  Sterimol/B2: 4.83853  Sterimol/B3: 5.38194
  Sterimol/B4: 8.75761  Sterimol/L: 14.157 
 
 Surface and Volume Properties
  Accessible surface: 642.733  Positive charged surface: 473.985  Negative charged surface: 168.748  Volume: 390.875
  Hydrophobic surface: 545.401  Hydrophilic surface: 97.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00707394
CHEMBRIDGE-ZINC02330448