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


CHEMBLOCK-ZINC01058893

 MMsINC code: MMs00511567
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C(NCc1ccc(cc1)C(C)(C)C)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H29N3O2/c1-16(28)27-22(13-18-15-25-21-8-6-5-7-20(18)21)23(29)26-14-17-9-11-19(12-10-17)24(2,3)4/h5-12,15,22,25H,13-14H2,1-4H3,(H,26,29)(H,27,28)/t22-/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)=99.6849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.84979  SlogP: 4.09537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533408  Sterimol/B1: 2.23243  Sterimol/B2: 3.04138  Sterimol/B3: 4.17095
  Sterimol/B4: 10.7635  Sterimol/L: 17.7015 
 
 Surface and Volume Properties
  Accessible surface: 706.69  Positive charged surface: 446.976  Negative charged surface: 255.963  Volume: 402.875
  Hydrophobic surface: 546.036  Hydrophilic surface: 160.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.