MMsINC Database Search


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MMsINC code: MMs02010670

Type: Neutral
Formula: C₁₈H₁₇BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)NCc1cc2cc(n(c2cc1)C)C

InChI:

InChI=1/C18H17BrN2O/c1-12-9-15-10-13(3-8-17(15)21(12)2)11-20-18(22)14-4-6-16(19)7-5-14/h3-10H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1451 kcal/mol

Physical Properties
Molecular Weight: 357.251 g/mol	logS: -4.8866	SlogP: 4.80482	Reactive groups: 0

Topological Properties
Globularity: 0.0800038	Sterimol/B1: 2.98719	Sterimol/B2: 3.78619	Sterimol/B3: 5.14687
Sterimol/B4: 5.76702	Sterimol/L: 17.604

Surface and Volume Properties
Accessible surface: 597.458	Positive charged surface: 305.801	Negative charged surface: 286.093	Volume: 313.125
Hydrophobic surface: 543.876	Hydrophilic surface: 53.582

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

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Ions/Tautomers related molecules: no related molecules available.