MMsINC Database Search


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MMsINC code: MMs01807266

Type: Neutral
Formula: C₂₁H₁₅BrN₂O₃

SMILES:

Brc1cc(ccc1O)-c1oc2c(n1)cc(NC(=O)c1cc(ccc1)C)cc2

InChI:

InChI=1/C21H15BrN2O3/c1-12-3-2-4-13(9-12)20(26)23-15-6-8-19-17(11-15)24-21(27-19)14-5-7-18(25)16(22)10-14/h2-11,25H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0979 kcal/mol

Physical Properties
Molecular Weight: 423.266 g/mol	logS: -7.8729	SlogP: 5.52362	Reactive groups: 0

Topological Properties
Globularity: 0.0109132	Sterimol/B1: 2.50532	Sterimol/B2: 3.48449	Sterimol/B3: 3.51939
Sterimol/B4: 7.97851	Sterimol/L: 19.9597

Surface and Volume Properties
Accessible surface: 657.973	Positive charged surface: 328.626	Negative charged surface: 329.347	Volume: 352.875
Hydrophobic surface: 538.479	Hydrophilic surface: 119.494

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

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Ions/Tautomers related molecules: no related molecules available.