MMsINC Database Search


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MMsINC code: MMs00735000

Type: Neutral
Formula: C₂₁H₁₆BrN₃O₂

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H16BrN3O2/c1-27-19-11-8-14(12-16(19)22)21(26)23-15-9-6-13(7-10-15)20-24-17-4-2-3-5-18(17)25-20/h2-12H,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.164 kcal/mol

Physical Properties
Molecular Weight: 422.282 g/mol	logS: -7.601	SlogP: 5.2533	Reactive groups: 0

Topological Properties
Globularity: 0.00698696	Sterimol/B1: 2.54022	Sterimol/B2: 3.34556	Sterimol/B3: 3.50063
Sterimol/B4: 5.7982	Sterimol/L: 22.2766

Surface and Volume Properties
Accessible surface: 648.91	Positive charged surface: 343.392	Negative charged surface: 305.518	Volume: 356
Hydrophobic surface: 574.698	Hydrophilic surface: 74.212

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.