MMsINC Database Search


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MMsINC code: MMs02197488

Type: Neutral
Formula: C₁₉H₂₀BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(ccc1C(=O)C)C(C)(C)C

InChI:

InChI=1/C19H20BrNO2/c1-12(22)16-10-7-14(19(2,3)4)11-17(16)21-18(23)13-5-8-15(20)9-6-13/h5-11H,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.803 kcal/mol

Physical Properties
Molecular Weight: 374.278 g/mol	logS: -6.77711	SlogP: 5.2015	Reactive groups: 0

Topological Properties
Globularity: 0.059918	Sterimol/B1: 2.17956	Sterimol/B2: 3.08954	Sterimol/B3: 4.09082
Sterimol/B4: 9.13385	Sterimol/L: 17.0219

Surface and Volume Properties
Accessible surface: 596.047	Positive charged surface: 308.465	Negative charged surface: 287.582	Volume: 331
Hydrophobic surface: 490.161	Hydrophilic surface: 105.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.