MMsINC Database Search


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MMsINC code: MMs03707221

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NCC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C20H21BrN2O2/c21-16-9-10-18(22-14-19(24)23-11-5-2-6-12-23)17(13-16)20(25)15-7-3-1-4-8-15/h1,3-4,7-10,13,22H,2,5-6,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8892 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.16527	SlogP: 4.1045	Reactive groups: 0

Topological Properties
Globularity: 0.0953948	Sterimol/B1: 2.56831	Sterimol/B2: 3.11845	Sterimol/B3: 5.36733
Sterimol/B4: 10.3943	Sterimol/L: 14.8249

Surface and Volume Properties
Accessible surface: 628.345	Positive charged surface: 349.84	Negative charged surface: 278.505	Volume: 354.375
Hydrophobic surface: 564.448	Hydrophilic surface: 63.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.