MMsINC Database Search


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MMsINC code: MMs01070110

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(CC)c1ccccc1CNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C24H24N4O2/c1-4-30-21-13-9-8-10-18(21)15-25-24(29)20-14-16(2)26-23-22(20)17(3)27-28(23)19-11-6-5-7-12-19/h5-14H,4,15H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.37 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -6.28279	SlogP: 4.63244	Reactive groups: 0

Topological Properties
Globularity: 0.0738323	Sterimol/B1: 2.44486	Sterimol/B2: 2.51633	Sterimol/B3: 6.2159
Sterimol/B4: 8.16488	Sterimol/L: 18.9898

Surface and Volume Properties
Accessible surface: 709.479	Positive charged surface: 434.747	Negative charged surface: 269.394	Volume: 395.625
Hydrophobic surface: 639.868	Hydrophilic surface: 69.611

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

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Ions/Tautomers related molecules: no related molecules available.