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


ANALYTICONDISCOVERY-ZINC04260699

 MMsINC code: MMs00034711
Type: Neutral
Formula: C21H22N4O3
SMILES:   O=C1N(c2ccc(cc2)C(C)C)C(=O)NC2C1N(CC2)C(=O)c1cccnc1
InChI:   InChI=1/C21H22N4O3/c1-13(2)14-5-7-16(8-6-14)25-20(27)18-17(23-21(25)28)9-11-24(18)19(26)15-4-3-10-22-12-15/h3-8,10,12-13,17-18H,9,11H2,1-2H3,(H,23,28)/t17-,18+/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)=144.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.28966  SlogP: 2.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846347  Sterimol/B1: 3.34207  Sterimol/B2: 4.47763  Sterimol/B3: 4.51133
  Sterimol/B4: 5.90935  Sterimol/L: 18.0776 
 
 Surface and Volume Properties
  Accessible surface: 626.282  Positive charged surface: 421.581  Negative charged surface: 204.701  Volume: 354.75
  Hydrophobic surface: 457.753  Hydrophilic surface: 168.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.