MMsINC Database Search


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MMsINC code: MMs01622521

Type: Neutral
Formula: C₁₇H₁₈BrNO₂

SMILES:

Brc1ccc(cc1)C(NC(=O)Cc1ccc(OC)cc1)C

InChI:

InChI=1/C17H18BrNO2/c1-12(14-5-7-15(18)8-6-14)19-17(20)11-13-3-9-16(21-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5106 kcal/mol

Physical Properties
Molecular Weight: 348.24 g/mol	logS: -4.82836	SlogP: 3.97307	Reactive groups: 0

Topological Properties
Globularity: 0.0652907	Sterimol/B1: 1.99635	Sterimol/B2: 3.71797	Sterimol/B3: 3.77999
Sterimol/B4: 6.25488	Sterimol/L: 19.5709

Surface and Volume Properties
Accessible surface: 588.749	Positive charged surface: 328.723	Negative charged surface: 260.026	Volume: 305.25
Hydrophobic surface: 528.609	Hydrophilic surface: 60.14

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.