MMsINC Database Search


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MMsINC code: MMs00721209

Type: Neutral
Formula: C₁₈H₂₀BrNO

SMILES:

Brc1ccccc1C(=O)NC(CCCC)c1ccccc1

InChI:

InChI=1/C18H20BrNO/c1-2-3-13-17(14-9-5-4-6-10-14)20-18(21)15-11-7-8-12-16(15)19/h4-12,17H,2-3,13H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2389 kcal/mol

Physical Properties
Molecular Weight: 346.268 g/mol	logS: -5.94872	SlogP: 5.2059	Reactive groups: 0

Topological Properties
Globularity: 0.170344	Sterimol/B1: 2.1212	Sterimol/B2: 4.08011	Sterimol/B3: 4.85204
Sterimol/B4: 11.2445	Sterimol/L: 13.1676

Surface and Volume Properties
Accessible surface: 581.888	Positive charged surface: 318.198	Negative charged surface: 263.69	Volume: 316.375
Hydrophobic surface: 545.767	Hydrophilic surface: 36.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.