MMsINC Database Search


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MMsINC code: MMs02020796

Type: Neutral
Formula: C₁₇H₁₅BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C17H15BrN2O/c1-11-8-14-9-12(2-7-16(14)20-11)10-19-17(21)13-3-5-15(18)6-4-13/h2-9,20H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2749 kcal/mol

Physical Properties
Molecular Weight: 343.224 g/mol	logS: -4.99259	SlogP: 4.43522	Reactive groups: 0

Topological Properties
Globularity: 0.0663074	Sterimol/B1: 3.1535	Sterimol/B2: 3.63134	Sterimol/B3: 4.67807
Sterimol/B4: 5.85074	Sterimol/L: 17.7325

Surface and Volume Properties
Accessible surface: 575.576	Positive charged surface: 276.744	Negative charged surface: 293.268	Volume: 294.75
Hydrophobic surface: 499.215	Hydrophilic surface: 76.361

Pharmacophoric Properties
Hydrogen bond donors: 2	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.