MMsINC Database Search


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MMsINC code: MMs03064854

Type: Ionized
Formula: C₁₉H₁₉BrClN₂O+

SMILES:

Brc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(Cl)c(cc1OC)C

InChI:

InChI=1/C19H18BrClN2O/c1-10-7-17(24-2)14(9-15(10)21)18-19-12(5-6-22-18)13-8-11(20)3-4-16(13)23-19/h3-4,7-9,18,22-23H,5-6H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9944 kcal/mol

Physical Properties
Molecular Weight: 406.731 g/mol	logS: -5.53111	SlogP: 4.20519	Reactive groups: 0

Topological Properties
Globularity: 0.130585	Sterimol/B1: 2.74506	Sterimol/B2: 3.40823	Sterimol/B3: 5.0341
Sterimol/B4: 7.67088	Sterimol/L: 16.6092

Surface and Volume Properties
Accessible surface: 619.708	Positive charged surface: 357.01	Negative charged surface: 257.023	Volume: 346.375
Hydrophobic surface: 564.606	Hydrophilic surface: 55.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03064853
PUBCHEM-ZINC03737767