MMsINC Database Search


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MMsINC code: MMs01126884

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C(Oc1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C)=O

InChI:

InChI=1/C24H20N2O3/c1-17-8-12-20(13-9-17)26-23(16-22(25-26)18-6-4-3-5-7-18)29-24(27)19-10-14-21(28-2)15-11-19/h3-16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.509 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -6.88359	SlogP: 5.07552	Reactive groups: 0

Topological Properties
Globularity: 0.0161273	Sterimol/B1: 2.08528	Sterimol/B2: 2.81774	Sterimol/B3: 2.83977
Sterimol/B4: 12.1318	Sterimol/L: 19.057

Surface and Volume Properties
Accessible surface: 687.012	Positive charged surface: 393.689	Negative charged surface: 293.323	Volume: 373.875
Hydrophobic surface: 633.25	Hydrophilic surface: 53.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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.