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


COMGENEX-ZINC04382792

 MMsINC code: MMs01136018
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NCCc1ccccc1)CC(c1ccccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C24H23N3O/c28-24(25-15-14-19-9-3-1-4-10-19)17-21(20-11-5-2-6-12-20)22-18-26-23-13-7-8-16-27(22)23/h1-13,16,18,21H,14-15,17H2,(H,25,28)/t21-/m0/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)=79.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -4.32999  SlogP: 4.26147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838439  Sterimol/B1: 3.45121  Sterimol/B2: 3.87627  Sterimol/B3: 5.11056
  Sterimol/B4: 6.80831  Sterimol/L: 19.6362 
 
 Surface and Volume Properties
  Accessible surface: 674.966  Positive charged surface: 402.425  Negative charged surface: 272.541  Volume: 376.125
  Hydrophobic surface: 619.974  Hydrophilic surface: 54.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.