MMsINC Database Search


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MMsINC code: MMs03198059

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1ccc(NC(C(=O)Nc2ccc(cc2)C(=O)C)C)cc1

InChI:

InChI=1/C17H17BrN2O2/c1-11(19-15-9-5-14(18)6-10-15)17(22)20-16-7-3-13(4-8-16)12(2)21/h3-11,19H,1-2H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.313 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -4.90764	SlogP: 4.0908	Reactive groups: 0

Topological Properties
Globularity: 0.0322182	Sterimol/B1: 2.28011	Sterimol/B2: 2.53962	Sterimol/B3: 4.25765
Sterimol/B4: 6.02639	Sterimol/L: 19.1172

Surface and Volume Properties
Accessible surface: 584.53	Positive charged surface: 280.351	Negative charged surface: 304.178	Volume: 311.125
Hydrophobic surface: 474.011	Hydrophilic surface: 110.519

Pharmacophoric Properties
Hydrogen bond donors: 2	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.