MMsINC Database Search


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MMsINC code: MMs02121589

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C(C(=O)NCC)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C18H16N2O2/c1-2-19-18(22)17(21)15-13-10-6-7-11-14(13)20-16(15)12-8-4-3-5-9-12/h3-11,20H,2H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6533 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.87465	SlogP: 3.1537	Reactive groups: 0

Topological Properties
Globularity: 0.100684	Sterimol/B1: 2.40156	Sterimol/B2: 3.01101	Sterimol/B3: 3.95094
Sterimol/B4: 9.09831	Sterimol/L: 14.3069

Surface and Volume Properties
Accessible surface: 550.076	Positive charged surface: 314.186	Negative charged surface: 231.511	Volume: 286.375
Hydrophobic surface: 445.621	Hydrophilic surface: 104.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.