MMsINC Database Search


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MMsINC code: MMs02992524

Type: Neutral
Formula: C₁₉H₂₀BrNO

SMILES:

Brc1cc(ccc1)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6171 kcal/mol

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

Topological Properties
Globularity: 0.0618832	Sterimol/B1: 3.18211	Sterimol/B2: 3.97441	Sterimol/B3: 4.05434
Sterimol/B4: 5.33833	Sterimol/L: 17.005

Surface and Volume Properties
Accessible surface: 569.553	Positive charged surface: 306.304	Negative charged surface: 263.249	Volume: 322.125
Hydrophobic surface: 536.803	Hydrophilic surface: 32.75

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.