MMsINC Database Search


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MMsINC code: MMs00510185

Type: Neutral
Formula: C₁₉H₂₀BrN₃O₂

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H20BrN3O2/c20-15-10-14(11-21-12-15)19(25)23-17-8-6-13(7-9-17)18(24)22-16-4-2-1-3-5-16/h6-12,16H,1-5H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2939 kcal/mol

Physical Properties
Molecular Weight: 402.292 g/mol	logS: -4.80439	SlogP: 4.1589	Reactive groups: 0

Topological Properties
Globularity: 0.026011	Sterimol/B1: 2.52223	Sterimol/B2: 3.33251	Sterimol/B3: 3.75336
Sterimol/B4: 5.18971	Sterimol/L: 21.3857

Surface and Volume Properties
Accessible surface: 641.662	Positive charged surface: 374.6	Negative charged surface: 267.062	Volume: 345.25
Hydrophobic surface: 553.392	Hydrophilic surface: 88.27

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.