MMsINC Database Search


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MMsINC code: MMs00617485

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(c1ccc(OC)cc1)c1cc2c3c([nH]c2cc1)/C(=N\O)/CCC3

InChI:

InChI=1/C19H18N2O3/c1-23-12-5-7-13(8-6-12)24-14-9-10-17-16(11-14)15-3-2-4-18(21-22)19(15)20-17/h5-11,20,22H,2-4H2,1H3/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2022 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.04848	SlogP: 4.48337	Reactive groups: 0

Topological Properties
Globularity: 0.0628768	Sterimol/B1: 2.83425	Sterimol/B2: 3.36143	Sterimol/B3: 4.93448
Sterimol/B4: 6.3982	Sterimol/L: 18.4649

Surface and Volume Properties
Accessible surface: 583.695	Positive charged surface: 385.668	Negative charged surface: 192.988	Volume: 305.75
Hydrophobic surface: 463.923	Hydrophilic surface: 119.772

Pharmacophoric Properties
Hydrogen bond donors: 2	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.