MMsINC Database Search


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MMsINC code: MMs00140446

Type: Neutral
Formula: C₁₉H₂₀BrNO

SMILES:

Brc1ccccc1C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H20BrNO/c20-18-9-5-4-8-17(18)19(22)21-12-10-16(11-13-21)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6435 kcal/mol

Physical Properties
Molecular Weight: 358.279 g/mol	logS: -5.28694	SlogP: 4.54397	Reactive groups: 0

Topological Properties
Globularity: 0.10572	Sterimol/B1: 2.53654	Sterimol/B2: 3.39805	Sterimol/B3: 4.88356
Sterimol/B4: 7.1657	Sterimol/L: 14.5704

Surface and Volume Properties
Accessible surface: 563.906	Positive charged surface: 310.05	Negative charged surface: 253.856	Volume: 321
Hydrophobic surface: 540.693	Hydrophilic surface: 23.213

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.