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


ENAMINE-ZINC06657915

 MMsINC code: MMs01695123
Type: Neutral
Formula: C23H23N5O3
SMILES:   O=C1N(CCC(=O)Nc2ccc(cc2)-c2[nH]c3c(n2)cccc3)C(=O)NC12CCCC2
InChI:   InChI=1/C23H23N5O3/c29-19(11-14-28-21(30)23(27-22(28)31)12-3-4-13-23)24-16-9-7-15(8-10-16)20-25-17-5-1-2-6-18(17)26-20/h1-2,5-10H,3-4,11-14H2,(H,24,29)(H,25,26)(H,27,31)

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)=55.5133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -5.97412  SlogP: 3.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221147  Sterimol/B1: 3.78245  Sterimol/B2: 4.26922  Sterimol/B3: 4.38208
  Sterimol/B4: 4.78803  Sterimol/L: 23.7232 
 
 Surface and Volume Properties
  Accessible surface: 718.236  Positive charged surface: 446.144  Negative charged surface: 272.093  Volume: 390.75
  Hydrophobic surface: 552.188  Hydrophilic surface: 166.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.