MMsINC Database Search


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MMsINC code: MMs02020883

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

Brc1cc(ccc1)C(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H19BrN2O/c21-15-5-3-4-14(11-15)20(24)22-12-13-8-9-19-17(10-13)16-6-1-2-7-18(16)23-19/h3-5,8-11,23H,1-2,6-7,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9761 kcal/mol

Physical Properties
Molecular Weight: 383.289 g/mol	logS: -5.76801	SlogP: 5.00554	Reactive groups: 0

Topological Properties
Globularity: 0.0848938	Sterimol/B1: 3.63572	Sterimol/B2: 3.64379	Sterimol/B3: 5.37955
Sterimol/B4: 5.86069	Sterimol/L: 17.534

Surface and Volume Properties
Accessible surface: 622.943	Positive charged surface: 344.366	Negative charged surface: 272.273	Volume: 335.625
Hydrophobic surface: 547.365	Hydrophilic surface: 75.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.