MMsINC Database Search


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MMsINC code: MMs00877471

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₄

SMILES:

Brc1cc2C3NC(=O)N(c4ccc(OC)cc4OC)C(Oc2cc1)(C3)C

InChI:

InChI=1/C19H19BrN2O4/c1-19-10-14(13-8-11(20)4-7-16(13)26-19)21-18(23)22(19)15-6-5-12(24-2)9-17(15)25-3/h4-9,14H,10H2,1-3H3,(H,21,23)/t14-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1322 kcal/mol

Physical Properties
Molecular Weight: 419.275 g/mol	logS: -5.21425	SlogP: 4.3314	Reactive groups: 0

Topological Properties
Globularity: 0.118987	Sterimol/B1: 2.4188	Sterimol/B2: 4.25751	Sterimol/B3: 6.24466
Sterimol/B4: 6.27497	Sterimol/L: 16.3615

Surface and Volume Properties
Accessible surface: 593.917	Positive charged surface: 365.955	Negative charged surface: 227.962	Volume: 342.5
Hydrophobic surface: 505.361	Hydrophilic surface: 88.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.