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MMsINC code: MMs00714697

Type: Neutral
Formula: C₁₅H₂₂BrNO

SMILES:

Brc1ccc(cc1)C(=O)N(CCCC)CCCC

InChI:

InChI=1/C15H22BrNO/c1-3-5-11-17(12-6-4-2)15(18)13-7-9-14(16)10-8-13/h7-10H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1225 kcal/mol

Physical Properties
Molecular Weight: 312.251 g/mol	logS: -4.60381	SlogP: 4.4915	Reactive groups: 0

Topological Properties
Globularity: 0.0750079	Sterimol/B1: 2.44757	Sterimol/B2: 4.02282	Sterimol/B3: 5.18416
Sterimol/B4: 6.59855	Sterimol/L: 15.8378

Surface and Volume Properties
Accessible surface: 538.068	Positive charged surface: 310.011	Negative charged surface: 228.057	Volume: 291.25
Hydrophobic surface: 464.426	Hydrophilic surface: 73.642

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.