MMsINC Database Search


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MMsINC code: MMs03256251

Type: Neutral
Formula: C₁₈H₂₀BrNO

SMILES:

Brc1cc(O)c(cc1)-c1nc2CCC(Cc2cc1)CCC

InChI:

InChI=1/C18H20BrNO/c1-2-3-12-4-8-16-13(10-12)5-9-17(20-16)15-7-6-14(19)11-18(15)21/h5-7,9,11-12,21H,2-4,8,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9799 kcal/mol

Physical Properties
Molecular Weight: 346.268 g/mol	logS: -5.88483	SlogP: 5.12164	Reactive groups: 0

Topological Properties
Globularity: 0.0226534	Sterimol/B1: 2.89474	Sterimol/B2: 3.32968	Sterimol/B3: 3.50224
Sterimol/B4: 4.86647	Sterimol/L: 18.7865

Surface and Volume Properties
Accessible surface: 564.583	Positive charged surface: 324.743	Negative charged surface: 234.099	Volume: 309.25
Hydrophobic surface: 496.908	Hydrophilic surface: 67.675

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

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.