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


COMGENEX-ZINC04574341

 MMsINC code: MMs01148780
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(CC=C)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C23H30N4O2/c1-4-14-26(23(29)24-19-10-8-18(5-2)9-11-19)17-22(28)27(20-12-13-20)16-21-7-6-15-25(21)3/h4,6-11,15,20H,1,5,12-14,16-17H2,2-3H3,(H,24,29)

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)=80.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -3.68458  SlogP: 4.42417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11347  Sterimol/B1: 2.61762  Sterimol/B2: 4.19595  Sterimol/B3: 6.01353
  Sterimol/B4: 8.34126  Sterimol/L: 19.6634 
 
 Surface and Volume Properties
  Accessible surface: 704.93  Positive charged surface: 458.501  Negative charged surface: 246.429  Volume: 411.625
  Hydrophobic surface: 522.665  Hydrophilic surface: 182.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.