MMsINC Database Search


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MMsINC code: MMs01736812

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O(C)c1ccccc1N1C(=O)C(CC1=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N2O3/c1-24-17-9-5-4-8-16(17)21-18(22)10-13(19(21)23)14-11-20-15-7-3-2-6-12(14)15/h2-9,11,13,20H,10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8795 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -3.94326	SlogP: 3.2236	Reactive groups: 0

Topological Properties
Globularity: 0.0757594	Sterimol/B1: 2.23165	Sterimol/B2: 3.52495	Sterimol/B3: 4.17543
Sterimol/B4: 7.20946	Sterimol/L: 16.1979

Surface and Volume Properties
Accessible surface: 552.509	Positive charged surface: 320.347	Negative charged surface: 226.856	Volume: 300
Hydrophobic surface: 444.141	Hydrophilic surface: 108.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.