MMsINC Database Search


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MMsINC code: MMs00717258

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1cc(C)c(NC(=O)c2cc3c(cc2)C(=O)N(CC)C3=O)cc1

InChI:

InChI=1/C18H15BrN2O3/c1-3-21-17(23)13-6-4-11(9-14(13)18(21)24)16(22)20-15-7-5-12(19)8-10(15)2/h4-9H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4993 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -5.48279	SlogP: 3.62572	Reactive groups: 0

Topological Properties
Globularity: 0.0212296	Sterimol/B1: 2.2041	Sterimol/B2: 3.83971	Sterimol/B3: 4.33462
Sterimol/B4: 4.40894	Sterimol/L: 19.4742

Surface and Volume Properties
Accessible surface: 591.283	Positive charged surface: 285.21	Negative charged surface: 306.073	Volume: 317.5
Hydrophobic surface: 460.011	Hydrophilic surface: 131.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.