MMsINC Database Search


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MMsINC code: MMs00780273

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)CCCC)cc1

InChI:

InChI=1/C20H19BrN2O3/c1-2-3-8-17(18(24)22-14-11-9-13(21)10-12-14)23-19(25)15-6-4-5-7-16(15)20(23)26/h4-7,9-12,17H,2-3,8H2,1H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3827 kcal/mol

Physical Properties
Molecular Weight: 415.287 g/mol	logS: -6.58097	SlogP: 4.2426	Reactive groups: 0

Topological Properties
Globularity: 0.0890703	Sterimol/B1: 2.36979	Sterimol/B2: 3.78047	Sterimol/B3: 4.54875
Sterimol/B4: 9.98424	Sterimol/L: 16.9924

Surface and Volume Properties
Accessible surface: 646.457	Positive charged surface: 325.411	Negative charged surface: 321.046	Volume: 354.625
Hydrophobic surface: 535.599	Hydrophilic surface: 110.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.