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


FDA-ZINC00608191

 MMsINC code: MMs01725251
Type: Neutral
Formula: C20H27N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCN(CCO)CC)Cc1ccccc1)C
InChI:   InChI=1/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3

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)=40.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -2.34564  SlogP: 1.69627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14498  Sterimol/B1: 3.2535  Sterimol/B2: 4.59439  Sterimol/B3: 6.53839
  Sterimol/B4: 7.62439  Sterimol/L: 14.2339 
 
 Surface and Volume Properties
  Accessible surface: 652.874  Positive charged surface: 490.822  Negative charged surface: 162.052  Volume: 378.25
  Hydrophobic surface: 507.918  Hydrophilic surface: 144.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01725252
FDA-ZINC00608191