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


IBS-ZINC02251888

 MMsINC code: MMs01815513
Type: Neutral
Formula: C20H28N4O3
SMILES:   O(C)c1cc2c3N=CN(CCN(C(C)C)C(C)C)C(=O)c3[nH]c2cc1OC
InChI:   InChI=1/C20H28N4O3/c1-12(2)24(13(3)4)8-7-23-11-21-18-14-9-16(26-5)17(27-6)10-15(14)22-19(18)20(23)25/h9-13,22H,7-8H2,1-6H3

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)=113.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.469 g/mol  logS: -3.73205  SlogP: 3.4195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558087  Sterimol/B1: 2.37098  Sterimol/B2: 4.22142  Sterimol/B3: 5.34645
  Sterimol/B4: 6.18203  Sterimol/L: 18.5356 
 
 Surface and Volume Properties
  Accessible surface: 643.712  Positive charged surface: 474.049  Negative charged surface: 164.276  Volume: 364.125
  Hydrophobic surface: 458.569  Hydrophilic surface: 185.143
 
 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


MMs01815514
IBS-ZINC02251888