MMsINC Database Search


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MMsINC code: MMs00852450

Type: Neutral
Formula: C₁₇H₁₅BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1361 kcal/mol

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

Topological Properties
Globularity: 0.0606763	Sterimol/B1: 3.04931	Sterimol/B2: 3.79402	Sterimol/B3: 3.8476
Sterimol/B4: 6.30616	Sterimol/L: 18.2745

Surface and Volume Properties
Accessible surface: 563.02	Positive charged surface: 261.361	Negative charged surface: 295.816	Volume: 297.375
Hydrophobic surface: 503.125	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.