MMsINC Database Search


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MMsINC code: MMs03065849

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)CC(O)=O)c1CCCCN

InChI:

InChI=1/C20H21BrN2O2/c21-15-5-3-4-14(12-15)20-16(6-1-2-9-22)17-10-13(11-19(24)25)7-8-18(17)23-20/h3-5,7-8,10,12,23H,1-2,6,9,11,22H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2982 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.32115	SlogP: 4.50584	Reactive groups: 0

Topological Properties
Globularity: 0.0956084	Sterimol/B1: 2.38227	Sterimol/B2: 2.6401	Sterimol/B3: 5.92047
Sterimol/B4: 9.59464	Sterimol/L: 15.8063

Surface and Volume Properties
Accessible surface: 643.475	Positive charged surface: 377.261	Negative charged surface: 261.544	Volume: 351.375
Hydrophobic surface: 458.2	Hydrophilic surface: 185.275

Pharmacophoric Properties
Hydrogen bond donors: 4	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.