MMsINC Database Search


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MMsINC code: MMs02622353

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

Oc1ccc(cc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H16N2O4/c1-11(21)15-16(13-4-6-14(22)7-5-13)20(18(24)17(15)23)10-12-3-2-8-19-9-12/h2-9,15-16,22H,10H2,1H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3365 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -2.14821	SlogP: 2.0069	Reactive groups: 0

Topological Properties
Globularity: 0.189337	Sterimol/B1: 2.42613	Sterimol/B2: 3.70806	Sterimol/B3: 5.25681
Sterimol/B4: 7.08276	Sterimol/L: 13.7689

Surface and Volume Properties
Accessible surface: 521.739	Positive charged surface: 315.71	Negative charged surface: 206.029	Volume: 298.875
Hydrophobic surface: 350.525	Hydrophilic surface: 171.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.