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


COMGENEX-ZINC06872207

 MMsINC code: MMs01219205
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NCC(C)C)c1ccccc1C
InChI:   InChI=1/C24H29N3O3/c1-16(2)15-25-23(28)21(13-18-10-5-4-6-11-18)26-24(29)22-14-20(27-30-22)19-12-8-7-9-17(19)3/h4-12,16,21-22H,13-15H2,1-3H3,(H,25,28)(H,26,29)/t21-,22+/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)=128.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.32728  SlogP: 2.98769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869635  Sterimol/B1: 3.49307  Sterimol/B2: 5.18434  Sterimol/B3: 5.38907
  Sterimol/B4: 6.00597  Sterimol/L: 18.6291 
 
 Surface and Volume Properties
  Accessible surface: 666.705  Positive charged surface: 420.796  Negative charged surface: 245.909  Volume: 406.75
  Hydrophobic surface: 530.711  Hydrophilic surface: 135.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.