MMsINC Database Search


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MMsINC code: MMs00788433

Type: Neutral
Formula: C₂₀H₂₀BrN₃O₂

SMILES:

Brc1cc(cnc1)C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)CCC

InChI:

InChI=1/C20H20BrN3O2/c1-3-6-24(20(26)15-9-17(21)11-22-10-15)12-16-8-14-5-4-13(2)7-18(14)23-19(16)25/h4-5,7-11H,3,6,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5299 kcal/mol

Physical Properties
Molecular Weight: 414.303 g/mol	logS: -4.89441	SlogP: 4.04042	Reactive groups: 0

Topological Properties
Globularity: 0.0844027	Sterimol/B1: 2.11486	Sterimol/B2: 3.08649	Sterimol/B3: 4.75322
Sterimol/B4: 8.06923	Sterimol/L: 17.7118

Surface and Volume Properties
Accessible surface: 614.436	Positive charged surface: 359.997	Negative charged surface: 254.439	Volume: 358.75
Hydrophobic surface: 494.362	Hydrophilic surface: 120.074

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.