MMsINC Database Search


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MMsINC code: MMs01030392

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1cccc1CNCc1c2c(n(Cc3ccc(cc3)C=C)c1C(O)=O)cccc2

InChI:

InChI=1/C24H22N2O3/c1-2-17-9-11-18(12-10-17)16-26-22-8-4-3-7-20(22)21(23(26)24(27)28)15-25-14-19-6-5-13-29-19/h2-13,25H,1,14-16H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7025 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.81567	SlogP: 5.7128	Reactive groups: 0

Topological Properties
Globularity: 0.0688604	Sterimol/B1: 2.40324	Sterimol/B2: 4.48631	Sterimol/B3: 5.39601
Sterimol/B4: 6.8668	Sterimol/L: 19.7806

Surface and Volume Properties
Accessible surface: 670.429	Positive charged surface: 362.589	Negative charged surface: 303.204	Volume: 379.25
Hydrophobic surface: 519.641	Hydrophilic surface: 150.788

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.