MMsINC Database Search


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MMsINC code: MMs00892510

Type: Neutral
Formula: C₁₉H₂₀BrN₃O₂

SMILES:

Brc1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCCCOC)cc1

InChI:

InChI=1/C19H20BrN3O2/c1-13-22-17-12-14(19(24)21-10-3-11-25-2)4-9-18(17)23(13)16-7-5-15(20)6-8-16/h4-9,12H,3,10-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8048 kcal/mol

Physical Properties
Molecular Weight: 402.292 g/mol	logS: -5.09567	SlogP: 3.86272	Reactive groups: 0

Topological Properties
Globularity: 0.0230069	Sterimol/B1: 2.41619	Sterimol/B2: 3.2315	Sterimol/B3: 3.6221
Sterimol/B4: 8.75058	Sterimol/L: 20.1667

Surface and Volume Properties
Accessible surface: 659.566	Positive charged surface: 389.772	Negative charged surface: 269.793	Volume: 350.875
Hydrophobic surface: 580.03	Hydrophilic surface: 79.536

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.