MMsINC Database Search


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MMsINC code: MMs02797717

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(C)c1ccccc1-c1ccc(cc1)Cn1c2nc(C)c(NC(=O)C)cc2nc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.471 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -6.4373	SlogP: 4.99684	Reactive groups: 0

Topological Properties
Globularity: 0.10077	Sterimol/B1: 2.238	Sterimol/B2: 2.92569	Sterimol/B3: 6.53316
Sterimol/B4: 9.05935	Sterimol/L: 19.113

Surface and Volume Properties
Accessible surface: 695.407	Positive charged surface: 458.873	Negative charged surface: 232.233	Volume: 396.5
Hydrophobic surface: 610.712	Hydrophilic surface: 84.695

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.