MMsINC Database Search


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MMsINC code: MMs01392646

Type: Neutral
Formula: C₂₀H₂₃BrNO₃+

SMILES:

Brc1ccc(cc1)C(=O)C([NH+](C)C)Cc1cc(ccc1OC)C(=O)C

InChI:

InChI=1/C20H22BrNO3/c1-13(23)15-7-10-19(25-4)16(11-15)12-18(22(2)3)20(24)14-5-8-17(21)9-6-14/h5-11,18H,12H2,1-4H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9175 kcal/mol

Physical Properties
Molecular Weight: 405.312 g/mol	logS: -4.8457	SlogP: 2.59877	Reactive groups: 0

Topological Properties
Globularity: 0.0902364	Sterimol/B1: 3.48206	Sterimol/B2: 3.49294	Sterimol/B3: 3.80388
Sterimol/B4: 9.42851	Sterimol/L: 14.3878

Surface and Volume Properties
Accessible surface: 622.102	Positive charged surface: 372.167	Negative charged surface: 249.935	Volume: 366.875
Hydrophobic surface: 531.9	Hydrophilic surface: 90.202

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

MMs01392647
ENAMINE-ZINC03355903