MMsINC Database Search


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MMsINC code: MMs03072781

Type: Neutral
Formula: C₂₁H₂₄BrNO₃

SMILES:

Brc1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H24BrNO3/c1-2-26-19-8-6-15(7-9-19)20(17-4-3-5-18(22)14-17)23-12-10-16(11-13-23)21(24)25/h3-9,14,16,20H,2,10-13H2,1H3,(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8475 kcal/mol

Physical Properties
Molecular Weight: 418.331 g/mol	logS: -4.79691	SlogP: 4.8293	Reactive groups: 0

Topological Properties
Globularity: 0.148696	Sterimol/B1: 4.37625	Sterimol/B2: 4.99995	Sterimol/B3: 5.20922
Sterimol/B4: 8.50819	Sterimol/L: 16.1788

Surface and Volume Properties
Accessible surface: 651.002	Positive charged surface: 385.171	Negative charged surface: 265.831	Volume: 368.375
Hydrophobic surface: 531.138	Hydrophilic surface: 119.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.