MMsINC Database Search


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MMsINC code: MMs02360182

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O3/c21-17(14-6-1-2-7-15(14)18(22)23)19-10-9-12-11-20-16-8-4-3-5-13(12)16/h1-8,11,20H,9-10H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3512 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.61968	SlogP: 2.83857	Reactive groups: 0

Topological Properties
Globularity: 0.0359287	Sterimol/B1: 2.19668	Sterimol/B2: 3.25884	Sterimol/B3: 4.44055
Sterimol/B4: 6.70121	Sterimol/L: 16.8995

Surface and Volume Properties
Accessible surface: 561.524	Positive charged surface: 333.994	Negative charged surface: 222.918	Volume: 292.75
Hydrophobic surface: 396.153	Hydrophilic surface: 165.371

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02360183
NCID-ZINC01744150