MMsINC Database Search


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MMsINC code: MMs01956690

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(C)c1cc2c(nc3n(nc(NC(=O)c4ccccc4C)c3c2)CC(C)C)cc1

InChI:

InChI=1/C23H24N4O2/c1-14(2)13-27-22-19(12-16-11-17(29-4)9-10-20(16)24-22)21(26-27)25-23(28)18-8-6-5-7-15(18)3/h5-12,14H,13H2,1-4H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.514 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -6.92351	SlogP: 5.07622	Reactive groups: 0

Topological Properties
Globularity: 0.0235058	Sterimol/B1: 2.89162	Sterimol/B2: 3.71678	Sterimol/B3: 6.71676
Sterimol/B4: 6.94746	Sterimol/L: 18.0473

Surface and Volume Properties
Accessible surface: 680.3	Positive charged surface: 448.008	Negative charged surface: 222.006	Volume: 381.5
Hydrophobic surface: 582.533	Hydrophilic surface: 97.767

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.