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


CHEMBLOCK-ZINC01432246

 MMsINC code: MMs00524345
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=C1N(C(C)c2ccc(-n3ccnc3)cc2)C(=O)CC1Cc1ccc(cc1)C
InChI:   InChI=1/C23H23N3O2/c1-16-3-5-18(6-4-16)13-20-14-22(27)26(23(20)28)17(2)19-7-9-21(10-8-19)25-12-11-24-15-25/h3-12,15,17,20H,13-14H2,1-2H3/t17-,20-/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)=76.1519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -4.55216  SlogP: 3.95499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108407  Sterimol/B1: 2.51825  Sterimol/B2: 3.50782  Sterimol/B3: 6.06057
  Sterimol/B4: 7.24255  Sterimol/L: 18.31 
 
 Surface and Volume Properties
  Accessible surface: 638.486  Positive charged surface: 387.559  Negative charged surface: 250.926  Volume: 369.25
  Hydrophobic surface: 536.553  Hydrophilic surface: 101.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.