MMsINC Database Search


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MMsINC code: MMs00199370

Type: Neutral
Formula: C₂₁H₁₅BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C21H15BrN2O2/c1-13-5-10-19-18(11-13)24-21(26-19)14-6-8-17(9-7-14)23-20(25)15-3-2-4-16(22)12-15/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0035 kcal/mol

Physical Properties
Molecular Weight: 407.267 g/mol	logS: -8.23485	SlogP: 5.81802	Reactive groups: 0

Topological Properties
Globularity: 0.00766651	Sterimol/B1: 2.43052	Sterimol/B2: 3.55757	Sterimol/B3: 4.04171
Sterimol/B4: 4.99203	Sterimol/L: 21.2222

Surface and Volume Properties
Accessible surface: 644.973	Positive charged surface: 307.518	Negative charged surface: 337.455	Volume: 345
Hydrophobic surface: 568.141	Hydrophilic surface: 76.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.