MMsINC Database Search


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MMsINC code: MMs00122656

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)=57.8451 kcal/mol

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

Topological Properties
Globularity: 0.267787	Sterimol/B1: 2.38898	Sterimol/B2: 3.27935	Sterimol/B3: 5.62646
Sterimol/B4: 8.96385	Sterimol/L: 14.331

Surface and Volume Properties
Accessible surface: 544.348	Positive charged surface: 324.177	Negative charged surface: 220.171	Volume: 301.25
Hydrophobic surface: 373.881	Hydrophilic surface: 170.467

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

MMs00122658
ASINEX-ZINC00351083