MMsINC Database Search


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MMsINC code: MMs02260324

Type: Neutral
Formula: C₁₈H₂₀BrNO₂

SMILES:

Brc1ccc(cc1)C(C(C(=O)N)c1ccc(OC)cc1)CC

InChI:

InChI=1/C18H20BrNO2/c1-3-16(12-4-8-14(19)9-5-12)17(18(20)21)13-6-10-15(22-2)11-7-13/h4-11,16-17H,3H2,1-2H3,(H2,20,21)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7631 kcal/mol

Physical Properties
Molecular Weight: 362.267 g/mol	logS: -5.57361	SlogP: 4.2204	Reactive groups: 0

Topological Properties
Globularity: 0.139631	Sterimol/B1: 2.33371	Sterimol/B2: 3.87607	Sterimol/B3: 3.98394
Sterimol/B4: 8.13563	Sterimol/L: 17.684

Surface and Volume Properties
Accessible surface: 567.703	Positive charged surface: 335.251	Negative charged surface: 232.452	Volume: 320.25
Hydrophobic surface: 460.135	Hydrophilic surface: 107.568

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

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.