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


COMGENEX-ZINC04381646

 MMsINC code: MMs01135572
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCCC)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H29N3O2/c1-4-5-6-12-24-22(27)15-20(18-10-7-11-19(14-18)28-3)21-16-25-23-17(2)9-8-13-26(21)23/h7-11,13-14,16,20H,4-6,12,15H2,1-3H3,(H,24,27)/t20-/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)=69.6224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.12737  SlogP: 4.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779671  Sterimol/B1: 4.09262  Sterimol/B2: 4.74423  Sterimol/B3: 5.47516
  Sterimol/B4: 8.21696  Sterimol/L: 19.6049 
 
 Surface and Volume Properties
  Accessible surface: 714.966  Positive charged surface: 510.764  Negative charged surface: 204.202  Volume: 391.375
  Hydrophobic surface: 632.294  Hydrophilic surface: 82.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.