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MMsINC code: MMs01952452

Type: Neutral
Formula: C₁₄H₁₅BrN₂O₂

SMILES:

Brc1cc2cc([nH]c2cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C14H15BrN2O2/c15-10-3-4-12-9(6-10)7-13(17-12)14(18)16-8-11-2-1-5-19-11/h3-4,6-7,11,17H,1-2,5,8H2,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7941 kcal/mol

Physical Properties
Molecular Weight: 323.19 g/mol	logS: -3.75924	SlogP: 2.8392	Reactive groups: 0

Topological Properties
Globularity: 0.0249935	Sterimol/B1: 2.66862	Sterimol/B2: 2.89653	Sterimol/B3: 3.25146
Sterimol/B4: 5.77982	Sterimol/L: 17.8963

Surface and Volume Properties
Accessible surface: 530.853	Positive charged surface: 292.207	Negative charged surface: 232.835	Volume: 267
Hydrophobic surface: 453.797	Hydrophilic surface: 77.056

Pharmacophoric Properties
Hydrogen bond donors: 2	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.