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


CHEMDIV-ZINC06919922

 MMsINC code: MMs01062963
Type: Neutral
Formula: C22H27N5O2
SMILES:   O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C22H27N5O2/c1-15(2)13-19-21(28)25-18-14-16(6-7-17(18)24-19)22(29)27-11-9-26(10-12-27)20-5-3-4-8-23-20/h3-8,14-15,19,24H,9-13H2,1-2H3,(H,25,28)/t19-/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)=177.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -4.05554  SlogP: 2.8227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907744  Sterimol/B1: 3.71088  Sterimol/B2: 3.85364  Sterimol/B3: 5.33505
  Sterimol/B4: 7.22821  Sterimol/L: 17.2598 
 
 Surface and Volume Properties
  Accessible surface: 665.492  Positive charged surface: 467.818  Negative charged surface: 197.674  Volume: 383.875
  Hydrophobic surface: 486.422  Hydrophilic surface: 179.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.