MMsINC Database Search


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MMsINC code: MMs00852448

Type: Neutral
Formula: C₁₇H₁₅BrN₂O

SMILES:

Brc1cc(ccc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C17H15BrN2O/c18-15-6-3-5-14(12-15)17(21)19-9-11-20-10-8-13-4-1-2-7-16(13)20/h1-8,10,12H,9,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1496 kcal/mol

Physical Properties
Molecular Weight: 343.224 g/mol	logS: -4.59965	SlogP: 4.1002	Reactive groups: 0

Topological Properties
Globularity: 0.067493	Sterimol/B1: 3.02625	Sterimol/B2: 3.92317	Sterimol/B3: 5.10915
Sterimol/B4: 6.28765	Sterimol/L: 16.825

Surface and Volume Properties
Accessible surface: 565.059	Positive charged surface: 261.671	Negative charged surface: 297.544	Volume: 296.25
Hydrophobic surface: 505.164	Hydrophilic surface: 59.895

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.