MMsINC Database Search


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MMsINC code: MMs02723878

Type: Neutral
Formula: C₂₀H₂₄BrNO₃

SMILES:

Brc1cc(ccc1)C(=O)NC(CC)c1cc(OC)c(OC)cc1CC

InChI:

InChI=1/C20H24BrNO3/c1-5-13-11-18(24-3)19(25-4)12-16(13)17(6-2)22-20(23)14-8-7-9-15(21)10-14/h7-12,17H,5-6H2,1-4H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1337 kcal/mol

Physical Properties
Molecular Weight: 406.32 g/mol	logS: -6.00818	SlogP: 5.00527	Reactive groups: 0

Topological Properties
Globularity: 0.247506	Sterimol/B1: 1.97201	Sterimol/B2: 2.58948	Sterimol/B3: 7.43192
Sterimol/B4: 9.17409	Sterimol/L: 15.5822

Surface and Volume Properties
Accessible surface: 646.166	Positive charged surface: 392.721	Negative charged surface: 253.445	Volume: 364.5
Hydrophobic surface: 569.869	Hydrophilic surface: 76.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.