MMsINC Database Search


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MMsINC code: MMs00151896

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C18H17BrN2O2/c1-12-5-7-16(8-6-12)21-11-13(9-17(21)22)18(23)20-15-4-2-3-14(19)10-15/h2-8,10,13H,9,11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6992 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -4.82896	SlogP: 3.74912	Reactive groups: 0

Topological Properties
Globularity: 0.0737789	Sterimol/B1: 3.58001	Sterimol/B2: 4.07339	Sterimol/B3: 4.61854
Sterimol/B4: 6.81847	Sterimol/L: 16.9786

Surface and Volume Properties
Accessible surface: 585.335	Positive charged surface: 298.18	Negative charged surface: 287.155	Volume: 318.25
Hydrophobic surface: 521.161	Hydrophilic surface: 64.174

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.