MMsINC Database Search


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MMsINC code: MMs00605031

Type: Neutral
Formula: C₁₇H₁₈BrNO₂

SMILES:

Brc1cc(ccc1)C(=O)NC(C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H18BrNO2/c1-3-21-16-9-7-13(8-10-16)12(2)19-17(20)14-5-4-6-15(18)11-14/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6787 kcal/mol

Physical Properties
Molecular Weight: 348.24 g/mol	logS: -5.0941	SlogP: 4.4343	Reactive groups: 0

Topological Properties
Globularity: 0.046425	Sterimol/B1: 2.99515	Sterimol/B2: 3.93288	Sterimol/B3: 4.65073
Sterimol/B4: 6.66607	Sterimol/L: 17.0865

Surface and Volume Properties
Accessible surface: 589.791	Positive charged surface: 301.469	Negative charged surface: 288.322	Volume: 306.125
Hydrophobic surface: 505.272	Hydrophilic surface: 84.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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.