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MMsINC code: MMs01995051

Type: Neutral
Formula: C₂₀H₂₅BrN₂O₂

SMILES:

Brc1ccccc1OCC(O)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H25BrN2O2/c21-19-8-4-5-9-20(19)25-16-18(24)15-23-12-10-22(11-13-23)14-17-6-2-1-3-7-17/h1-9,18,24H,10-16H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.375 kcal/mol

Physical Properties
Molecular Weight: 405.336 g/mol	logS: -4.03563	SlogP: 3.273	Reactive groups: 0

Topological Properties
Globularity: 0.0404448	Sterimol/B1: 2.63092	Sterimol/B2: 3.52768	Sterimol/B3: 3.95351
Sterimol/B4: 6.37897	Sterimol/L: 20.5818

Surface and Volume Properties
Accessible surface: 666.888	Positive charged surface: 414.278	Negative charged surface: 252.609	Volume: 366.75
Hydrophobic surface: 619.801	Hydrophilic surface: 47.087

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

MMs01995052
IFLAB-ZINC02696135