MMsINC Database Search


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MMsINC code: MMs02698613

Type: Neutral
Formula: C₁₈H₂₀BrNO

SMILES:

Brc1ccc(cc1)C(=O)N(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C18H20BrNO/c1-18(2,3)20(13-14-7-5-4-6-8-14)17(21)15-9-11-16(19)12-10-15/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=292.014 kcal/mol

Physical Properties
Molecular Weight: 346.268 g/mol	logS: -5.26494	SlogP: 5.1564	Reactive groups: 0

Topological Properties
Globularity: 0.0925266	Sterimol/B1: 2.49602	Sterimol/B2: 3.34963	Sterimol/B3: 4.0265
Sterimol/B4: 6.84073	Sterimol/L: 15.9914

Surface and Volume Properties
Accessible surface: 518.773	Positive charged surface: 256.545	Negative charged surface: 262.228	Volume: 304.5
Hydrophobic surface: 456.241	Hydrophilic surface: 62.532

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

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Ions/Tautomers related molecules: no related molecules available.