MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01035952

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2ncccc12)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C24H22N4O2/c29-22(26-16-18-8-3-1-4-9-18)14-13-21-27-23-20(12-7-15-25-23)24(30)28(21)17-19-10-5-2-6-11-19/h1-12,15H,13-14,16-17H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7874 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -4.61079	SlogP: 4.397	Reactive groups: 0

Topological Properties
Globularity: 0.0617404	Sterimol/B1: 3.4456	Sterimol/B2: 4.3974	Sterimol/B3: 6.45913
Sterimol/B4: 6.80455	Sterimol/L: 18.1528

Surface and Volume Properties
Accessible surface: 697.053	Positive charged surface: 433.192	Negative charged surface: 263.861	Volume: 388
Hydrophobic surface: 574.723	Hydrophilic surface: 122.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.