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


PUBCHEM-ZINC01358137

 MMsINC code: MMs02799173
Type: Neutral
Formula: C21H28N4O3
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C21H28N4O3/c1-15-8-10-23-21(24-15)25-12-4-5-17(14-25)20(26)22-11-9-16-6-7-18(27-2)19(13-16)28-3/h6-8,10,13,17H,4-5,9,11-12,14H2,1-3H3,(H,22,26)/t17-/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)=99.1814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -3.54184  SlogP: 2.37749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424511  Sterimol/B1: 2.65195  Sterimol/B2: 3.53922  Sterimol/B3: 4.8477
  Sterimol/B4: 7.22193  Sterimol/L: 21.2867 
 
 Surface and Volume Properties
  Accessible surface: 712.504  Positive charged surface: 566.623  Negative charged surface: 145.881  Volume: 381.25
  Hydrophobic surface: 629.761  Hydrophilic surface: 82.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.