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MMsINC code: MMs00643734

Type: Neutral
Formula: C₁₈H₂₇BrN₂O₃

SMILES:

Brc1cc(cc(OC)c1O)CN1CC(CCC1)C(=O)N(CC)CC

InChI:

InChI=1/C18H27BrN2O3/c1-4-21(5-2)18(23)14-7-6-8-20(12-14)11-13-9-15(19)17(22)16(10-13)24-3/h9-10,14,22H,4-8,11-12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9702 kcal/mol

Physical Properties
Molecular Weight: 399.329 g/mol	logS: -3.06501	SlogP: 3.5101	Reactive groups: 0

Topological Properties
Globularity: 0.0837623	Sterimol/B1: 3.18506	Sterimol/B2: 3.83624	Sterimol/B3: 5.11649
Sterimol/B4: 6.09088	Sterimol/L: 17.0409

Surface and Volume Properties
Accessible surface: 631.602	Positive charged surface: 429.948	Negative charged surface: 201.654	Volume: 357.625
Hydrophobic surface: 514	Hydrophilic surface: 117.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00643735
CHEMBRIDGE-ZINC00755559