MMsINC Database Search


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MMsINC code: MMs02266161

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

OC1(c2c(NC1=O)cccc2)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H16N2O3/c1-11-17(12-6-2-4-8-14(12)20-11)16(22)10-19(24)13-7-3-5-9-15(13)21-18(19)23/h2-9,20,24H,10H2,1H3,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8043 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.09129	SlogP: 3.20052	Reactive groups: 0

Topological Properties
Globularity: 0.0937215	Sterimol/B1: 2.3574	Sterimol/B2: 2.79206	Sterimol/B3: 4.48974
Sterimol/B4: 7.68252	Sterimol/L: 15.7233

Surface and Volume Properties
Accessible surface: 538.836	Positive charged surface: 296.559	Negative charged surface: 237.65	Volume: 299.625
Hydrophobic surface: 407.054	Hydrophilic surface: 131.782

Pharmacophoric Properties
Hydrogen bond donors: 3	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.