MMsINC Database Search


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MMsINC code: MMs00897221

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₃

SMILES:

Brc1cc(C(=O)C(=O)NCc2ccc(cc2)C)c(NC(=O)C)cc1

InChI:

InChI=1/C18H17BrN2O3/c1-11-3-5-13(6-4-11)10-20-18(24)17(23)15-9-14(19)7-8-16(15)21-12(2)22/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6246 kcal/mol

Physical Properties
Molecular Weight: 389.249 g/mol	logS: -5.40402	SlogP: 3.48142	Reactive groups: 0

Topological Properties
Globularity: 0.0377077	Sterimol/B1: 3.54043	Sterimol/B2: 3.78699	Sterimol/B3: 4.42033
Sterimol/B4: 8.04422	Sterimol/L: 17.2626

Surface and Volume Properties
Accessible surface: 627.756	Positive charged surface: 320.235	Negative charged surface: 307.521	Volume: 325.875
Hydrophobic surface: 514.864	Hydrophilic surface: 112.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.