MMsINC Database Search


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MMsINC code: MMs00747505

Type: Neutral
Formula: C₂₁H₁₈BrNO

SMILES:

Brc1cc(C)c(OCCn2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C21H18BrNO/c1-15-14-16(22)10-11-21(15)24-13-12-23-19-8-4-2-6-17(19)18-7-3-5-9-20(18)23/h2-11,14H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9164 kcal/mol

Physical Properties
Molecular Weight: 380.285 g/mol	logS: -6.51105	SlogP: 6.21082	Reactive groups: 0

Topological Properties
Globularity: 0.123269	Sterimol/B1: 1.98435	Sterimol/B2: 5.95313	Sterimol/B3: 5.97905
Sterimol/B4: 7.07623	Sterimol/L: 15.8513

Surface and Volume Properties
Accessible surface: 607.714	Positive charged surface: 293.585	Negative charged surface: 303.718	Volume: 341.5
Hydrophobic surface: 606.936	Hydrophilic surface: 0.77800000000002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.