MMsINC Database Search


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MMsINC code: MMs00180283

Type: Neutral
Formula: C₁₈H₁₈BrN₃O₂

SMILES:

Brc1ccc(cc1)-c1n(C)c(nc1)NCc1cc(OC)c(O)cc1

InChI:

InChI=1/C18H18BrN3O2/c1-22-15(13-4-6-14(19)7-5-13)11-21-18(22)20-10-12-3-8-16(23)17(9-12)24-2/h3-9,11,23H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0493 kcal/mol

Physical Properties
Molecular Weight: 388.265 g/mol	logS: -5.22321	SlogP: 4.8015	Reactive groups: 0

Topological Properties
Globularity: 0.0799428	Sterimol/B1: 2.22885	Sterimol/B2: 3.70945	Sterimol/B3: 5.36634
Sterimol/B4: 5.57551	Sterimol/L: 19.6046

Surface and Volume Properties
Accessible surface: 618.773	Positive charged surface: 382.899	Negative charged surface: 235.875	Volume: 331.75
Hydrophobic surface: 520.287	Hydrophilic surface: 98.486

Pharmacophoric Properties
Hydrogen bond donors: 2	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.