MMsINC Database Search


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MMsINC code: MMs03740432

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1\C=N\c1cc(O)ccc1)CC

InChI:

InChI=1/C18H16N2O3/c1-2-20-16-9-4-3-8-14(16)17(22)15(18(20)23)11-19-12-6-5-7-13(21)10-12/h3-11,21,23H,2H2,1H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0582 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.92793	SlogP: 3.5869	Reactive groups: 1

Topological Properties
Globularity: 0.0480171	Sterimol/B1: 2.33392	Sterimol/B2: 2.39126	Sterimol/B3: 4.44556
Sterimol/B4: 7.8746	Sterimol/L: 16.1154

Surface and Volume Properties
Accessible surface: 543.911	Positive charged surface: 335.17	Negative charged surface: 208.741	Volume: 297.375
Hydrophobic surface: 390.417	Hydrophilic surface: 153.494

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.