MMsINC Database Search


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MMsINC code: MMs03216303

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

Oc1cc2c(cc1C(=O)Nc1ccc(NC(=O)C)cc1)cccc2

InChI:

InChI=1/C19H16N2O3/c1-12(22)20-15-6-8-16(9-7-15)21-19(24)17-10-13-4-2-3-5-14(13)11-18(17)23/h2-11,23H,1H3,(H,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.952 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -5.08025	SlogP: 3.7561	Reactive groups: 0

Topological Properties
Globularity: 0.0147372	Sterimol/B1: 2.74616	Sterimol/B2: 3.27272	Sterimol/B3: 4.33405
Sterimol/B4: 4.66797	Sterimol/L: 19.3503

Surface and Volume Properties
Accessible surface: 563.689	Positive charged surface: 324.911	Negative charged surface: 230.4	Volume: 302.375
Hydrophobic surface: 437.554	Hydrophilic surface: 126.135

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.