MMsINC Database Search


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MMsINC code: MMs00189011

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6486 kcal/mol

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

Topological Properties
Globularity: 0.0696852	Sterimol/B1: 3.53088	Sterimol/B2: 3.71973	Sterimol/B3: 3.73894
Sterimol/B4: 6.98933	Sterimol/L: 17.6926

Surface and Volume Properties
Accessible surface: 594.012	Positive charged surface: 302.509	Negative charged surface: 291.503	Volume: 317.25
Hydrophobic surface: 529.208	Hydrophilic surface: 64.804

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.