MMsINC Database Search


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MMsINC code: MMs00195042

Type: Neutral
Formula: C₂₃H₂₃BrNO₃+

SMILES:

Brc1ccc(cc1)C(Oc1c2c(ccc1C[N+]1(CCOCC1)C)cccc2)=O

InChI:

InChI=1/C23H23BrNO3/c1-25(12-14-27-15-13-25)16-19-7-6-17-4-2-3-5-21(17)22(19)28-23(26)18-8-10-20(24)11-9-18/h2-11H,12-16H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.196 kcal/mol

Physical Properties
Molecular Weight: 441.345 g/mol	logS: -6.49976	SlogP: 5.0647	Reactive groups: 0

Topological Properties
Globularity: 0.176098	Sterimol/B1: 2.75389	Sterimol/B2: 4.59721	Sterimol/B3: 5.17959
Sterimol/B4: 8.12083	Sterimol/L: 15.7559

Surface and Volume Properties
Accessible surface: 631.753	Positive charged surface: 345.816	Negative charged surface: 277.887	Volume: 385.125
Hydrophobic surface: 580.225	Hydrophilic surface: 51.528

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.