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MMsINC code: MMs02020884

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H19BrN2O/c21-15-8-6-14(7-9-15)20(24)22-12-13-5-10-19-17(11-13)16-3-1-2-4-18(16)23-19/h5-11,23H,1-4,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3023 kcal/mol

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

Topological Properties
Globularity: 0.0809005	Sterimol/B1: 2.99888	Sterimol/B2: 4.66792	Sterimol/B3: 4.92949
Sterimol/B4: 5.06334	Sterimol/L: 18.0927

Surface and Volume Properties
Accessible surface: 623.679	Positive charged surface: 347.618	Negative charged surface: 269.573	Volume: 334.75
Hydrophobic surface: 549.911	Hydrophilic surface: 73.768

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.