MMsINC Database Search


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MMsINC code: MMs01058994

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)Cc2ccc(-n3c4ncccc4nc3CC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.296 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -6.10448	SlogP: 4.56274	Reactive groups: 0

Topological Properties
Globularity: 0.0302067	Sterimol/B1: 2.58185	Sterimol/B2: 3.14197	Sterimol/B3: 4.17116
Sterimol/B4: 9.10635	Sterimol/L: 20.6805

Surface and Volume Properties
Accessible surface: 718.796	Positive charged surface: 489.533	Negative charged surface: 229.263	Volume: 398.375
Hydrophobic surface: 595.476	Hydrophilic surface: 123.32

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.