MMsINC Database Search


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MMsINC code: MMs03784948

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O=C(Cc1ccccc1)C(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15NO2/c20-17(10-13-6-2-1-3-7-13)18(21)11-14-12-19-16-9-5-4-8-15(14)16/h1-9,12,19H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0334 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.20188	SlogP: 3.09124	Reactive groups: 1

Topological Properties
Globularity: 0.0336656	Sterimol/B1: 2.91772	Sterimol/B2: 3.56726	Sterimol/B3: 4.3311
Sterimol/B4: 5.04679	Sterimol/L: 16.8416

Surface and Volume Properties
Accessible surface: 533.979	Positive charged surface: 300.834	Negative charged surface: 229.664	Volume: 276.25
Hydrophobic surface: 435.896	Hydrophilic surface: 98.083

Pharmacophoric Properties
Hydrogen bond donors: 1	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.