MMsINC Database Search


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MMsINC code: MMs00587702

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C)cc1

InChI:

InChI=1/C19H18N2O3/c1-3-24-19(23)16-11-20-17-9-4-12(2)10-15(17)18(16)21-13-5-7-14(22)8-6-13/h4-11,22H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8251 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.41465	SlogP: 4.16912	Reactive groups: 0

Topological Properties
Globularity: 0.110065	Sterimol/B1: 3.87267	Sterimol/B2: 4.02888	Sterimol/B3: 4.401
Sterimol/B4: 8.33267	Sterimol/L: 15.5889

Surface and Volume Properties
Accessible surface: 582.072	Positive charged surface: 389.607	Negative charged surface: 189.883	Volume: 312.25
Hydrophobic surface: 450.522	Hydrophilic surface: 131.55

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.