MMsINC Database Search


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MMsINC code: MMs00766586

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C1N(N=C(C1)c1ccc(O)cc1)C(=O)C

InChI:

InChI=1/C24H22N2O3/c1-17(27)26-24(15-23(25-26)19-7-11-21(28)12-8-19)20-9-13-22(14-10-20)29-16-18-5-3-2-4-6-18/h2-14,24,28H,15-16H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.39 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -5.22541	SlogP: 5.0307	Reactive groups: 0

Topological Properties
Globularity: 0.076177	Sterimol/B1: 2.13013	Sterimol/B2: 2.47506	Sterimol/B3: 6.1849
Sterimol/B4: 9.09704	Sterimol/L: 20.4876

Surface and Volume Properties
Accessible surface: 696.631	Positive charged surface: 412.044	Negative charged surface: 284.587	Volume: 378.375
Hydrophobic surface: 593.54	Hydrophilic surface: 103.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.