MMsINC Database Search


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MMsINC code: MMs00478167

Type: Neutral
Formula: C₁₅H₁₆BrNO₂

SMILES:

BrC1(CCCC)C(=O)c2c3N(CCc3ccc2)C1=O

InChI:

InChI=1/C15H16BrNO2/c1-2-3-8-15(16)13(18)11-6-4-5-10-7-9-17(12(10)11)14(15)19/h4-6H,2-3,7-9H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0726 kcal/mol

Physical Properties
Molecular Weight: 322.202 g/mol	logS: -4.77155	SlogP: 3.51577	Reactive groups: 0

Topological Properties
Globularity: 0.126374	Sterimol/B1: 2.72326	Sterimol/B2: 4.66119	Sterimol/B3: 5.38338
Sterimol/B4: 5.53941	Sterimol/L: 13.2571

Surface and Volume Properties
Accessible surface: 487.245	Positive charged surface: 278.839	Negative charged surface: 208.406	Volume: 266
Hydrophobic surface: 344.141	Hydrophilic surface: 143.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.