MMsINC Database Search


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MMsINC code: MMs01030400

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C19H18N2O4/c1-21-15-5-3-2-4-13(15)14(18(21)19(22)23)10-20-9-12-6-7-16-17(8-12)25-11-24-16/h2-8,20H,9-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1826 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.15461	SlogP: 3.787	Reactive groups: 0

Topological Properties
Globularity: 0.0910914	Sterimol/B1: 2.30824	Sterimol/B2: 4.38399	Sterimol/B3: 5.19708
Sterimol/B4: 7.24271	Sterimol/L: 15.876

Surface and Volume Properties
Accessible surface: 587.447	Positive charged surface: 394.224	Negative charged surface: 188.752	Volume: 314.875
Hydrophobic surface: 426.488	Hydrophilic surface: 160.959

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.