MMsINC Database Search


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MMsINC code: MMs01766634

Type: Neutral
Formula: C₂₀H₁₈BrN₂O+

SMILES:

Brc1ccc(cc1)C1(O)[N+](=C2N(C1)C=CC=C2)Cc1ccccc1

InChI:

InChI=1/C20H18BrN2O/c21-18-11-9-17(10-12-18)20(24)15-22-13-5-4-8-19(22)23(20)14-16-6-2-1-3-7-16/h1-13,24H,14-15H2/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.444 kcal/mol

Physical Properties
Molecular Weight: 382.281 g/mol	logS: -5.17719	SlogP: 4.1824	Reactive groups: 0

Topological Properties
Globularity: 0.196954	Sterimol/B1: 2.80578	Sterimol/B2: 3.68203	Sterimol/B3: 4.57299
Sterimol/B4: 7.96709	Sterimol/L: 14.0355

Surface and Volume Properties
Accessible surface: 535.989	Positive charged surface: 284.41	Negative charged surface: 251.579	Volume: 328.625
Hydrophobic surface: 485.441	Hydrophilic surface: 50.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.