MMsINC Database Search


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MMsINC code: MMs00997533

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₃

SMILES:

Brc1ccc(NC(=O)C2(NC(=O)c3cc(O)ccc3)CCCCC2)cc1

InChI:

InChI=1/C20H21BrN2O3/c21-15-7-9-16(10-8-15)22-19(26)20(11-2-1-3-12-20)23-18(25)14-5-4-6-17(24)13-14/h4-10,13,24H,1-3,11-12H2,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.122 kcal/mol

Physical Properties
Molecular Weight: 417.303 g/mol	logS: -5.72702	SlogP: 4.2261	Reactive groups: 0

Topological Properties
Globularity: 0.171772	Sterimol/B1: 2.4114	Sterimol/B2: 3.99323	Sterimol/B3: 4.91257
Sterimol/B4: 9.15689	Sterimol/L: 14.7384

Surface and Volume Properties
Accessible surface: 629.324	Positive charged surface: 328.512	Negative charged surface: 300.812	Volume: 356.875
Hydrophobic surface: 541.386	Hydrophilic surface: 87.938

Pharmacophoric Properties
Hydrogen bond donors: 3	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.