MMsINC Database Search


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MMsINC code: MMs01272589

Type: Neutral
Formula: C₂₁H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(=O)N(C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H18BrNO/c1-23(21(24)18-12-14-19(22)15-13-18)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.302 kcal/mol

Physical Properties
Molecular Weight: 380.285 g/mol	logS: -6.05121	SlogP: 5.4062	Reactive groups: 0

Topological Properties
Globularity: 0.194415	Sterimol/B1: 3.81998	Sterimol/B2: 3.91054	Sterimol/B3: 4.26437
Sterimol/B4: 7.58684	Sterimol/L: 15.0966

Surface and Volume Properties
Accessible surface: 584.787	Positive charged surface: 281.254	Negative charged surface: 303.533	Volume: 338.125
Hydrophobic surface: 561.228	Hydrophilic surface: 23.559

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.