MMsINC Database Search


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MMsINC code: MMs00199366

Type: Neutral
Formula: C₂₀H₁₃BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C20H13BrN2O2/c21-15-7-3-5-13(11-15)19(24)22-16-8-4-6-14(12-16)20-23-17-9-1-2-10-18(17)25-20/h1-12H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8933 kcal/mol

Physical Properties
Molecular Weight: 393.24 g/mol	logS: -7.76093	SlogP: 5.5096	Reactive groups: 0

Topological Properties
Globularity: 0.0142377	Sterimol/B1: 2.97637	Sterimol/B2: 3.58022	Sterimol/B3: 3.66046
Sterimol/B4: 7.65085	Sterimol/L: 18.7502

Surface and Volume Properties
Accessible surface: 607.672	Positive charged surface: 281.213	Negative charged surface: 326.459	Volume: 328.875
Hydrophobic surface: 532.535	Hydrophilic surface: 75.137

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.