MMsINC Database Search


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MMsINC code: MMs02719086

Type: Neutral
Formula: C₁₉H₂₀BrN₃O₂

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccc(cc1)CCC(=O)N1CCCC1

InChI:

InChI=1/C19H20BrN3O2/c20-16-11-15(12-21-13-16)19(25)22-17-6-3-14(4-7-17)5-8-18(24)23-9-1-2-10-23/h3-4,6-7,11-13H,1-2,5,8-10H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.692 kcal/mol

Physical Properties
Molecular Weight: 402.292 g/mol	logS: -3.72303	SlogP: 3.65137	Reactive groups: 0

Topological Properties
Globularity: 0.0419009	Sterimol/B1: 2.6927	Sterimol/B2: 3.64651	Sterimol/B3: 4.62688
Sterimol/B4: 5.46355	Sterimol/L: 21.4273

Surface and Volume Properties
Accessible surface: 655.302	Positive charged surface: 401	Negative charged surface: 254.302	Volume: 347.125
Hydrophobic surface: 568.388	Hydrophilic surface: 86.914

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.