MMsINC Database Search


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MMsINC code: MMs00636608

Type: Neutral
Formula: C₁₉H₂₂BrNO₄

SMILES:

Brc1cc(cc(OCC)c1OCC)CNc1cc2OCCOc2cc1

InChI:

InChI=1/C19H22BrNO4/c1-3-22-18-10-13(9-15(20)19(18)23-4-2)12-21-14-5-6-16-17(11-14)25-8-7-24-16/h5-6,9-11,21H,3-4,7-8,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1068 kcal/mol

Physical Properties
Molecular Weight: 408.292 g/mol	logS: -5.04441	SlogP: 4.8962	Reactive groups: 0

Topological Properties
Globularity: 0.0493733	Sterimol/B1: 2.4382	Sterimol/B2: 3.63659	Sterimol/B3: 4.35031
Sterimol/B4: 9.75233	Sterimol/L: 19.6324

Surface and Volume Properties
Accessible surface: 661.868	Positive charged surface: 439.736	Negative charged surface: 222.132	Volume: 353
Hydrophobic surface: 568.93	Hydrophilic surface: 92.938

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.