MMsINC Database Search


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MMsINC code: MMs02739173

Type: Neutral
Formula: C₁₆H₂₁BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)NCCC(C)C)cc1

InChI:

InChI=1/C16H21BrN2O2/c1-11(2)7-8-18-16(21)12-9-15(20)19(10-12)14-5-3-13(17)4-6-14/h3-6,11-12H,7-10H2,1-2H3,(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8898 kcal/mol

Physical Properties
Molecular Weight: 353.26 g/mol	logS: -4.0906	SlogP: 2.9643	Reactive groups: 0

Topological Properties
Globularity: 0.0324348	Sterimol/B1: 1.969	Sterimol/B2: 3.42713	Sterimol/B3: 4.84003
Sterimol/B4: 4.8485	Sterimol/L: 20.1478

Surface and Volume Properties
Accessible surface: 586.21	Positive charged surface: 334.544	Negative charged surface: 251.666	Volume: 307.875
Hydrophobic surface: 467.265	Hydrophilic surface: 118.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.