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MMsINC code: MMs02035554

Type: Neutral
Formula: C₁₅H₂₃BrN₂O₃

SMILES:

Brc1ccc(OCC(O)CN2CCN(CC2)CCO)cc1

InChI:

InChI=1/C15H23BrN2O3/c16-13-1-3-15(4-2-13)21-12-14(20)11-18-7-5-17(6-8-18)9-10-19/h1-4,14,19-20H,5-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.242 kcal/mol

Physical Properties
Molecular Weight: 359.264 g/mol	logS: -2.06519	SlogP: 0.7987	Reactive groups: 0

Topological Properties
Globularity: 0.0366008	Sterimol/B1: 2.4989	Sterimol/B2: 3.41869	Sterimol/B3: 3.51627
Sterimol/B4: 5.09533	Sterimol/L: 20.2561

Surface and Volume Properties
Accessible surface: 604.974	Positive charged surface: 403.207	Negative charged surface: 201.767	Volume: 314.25
Hydrophobic surface: 503.822	Hydrophilic surface: 101.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02035555
IFLAB-ZINC04279534