MMsINC Database Search


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MMsINC code: MMs02598969

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1ccc(cc1Nc1c2c(ncc1C(O)=O)c(cc(c2)C)C)C

InChI:

InChI=1/C19H18N2O3/c1-10-4-5-16(22)15(8-10)21-18-13-7-11(2)6-12(3)17(13)20-9-14(18)19(23)24/h4-9,22H,1-3H3,(H,20,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.004 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.3095	SlogP: 4.30746	Reactive groups: 0

Topological Properties
Globularity: 0.269074	Sterimol/B1: 2.08681	Sterimol/B2: 4.17263	Sterimol/B3: 7.36103
Sterimol/B4: 7.73826	Sterimol/L: 13.6582

Surface and Volume Properties
Accessible surface: 560.821	Positive charged surface: 367.792	Negative charged surface: 190.383	Volume: 309.375
Hydrophobic surface: 415.717	Hydrophilic surface: 145.104

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02598970
OTAVA-ZINC05510899