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MMsINC code: MMs01995052

Type: Ionized
Formula: C₂₀H₂₆BrN₂O₂+

SMILES:

Brc1ccccc1OCC(O)CN1CC[NH+](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/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.868 kcal/mol

Physical Properties
Molecular Weight: 406.344 g/mol	logS: -4.01124	SlogP: 1.8559	Reactive groups: 0

Topological Properties
Globularity: 0.0372441	Sterimol/B1: 2.78702	Sterimol/B2: 3.5737	Sterimol/B3: 4.06526
Sterimol/B4: 6.43445	Sterimol/L: 21.1171

Surface and Volume Properties
Accessible surface: 673.303	Positive charged surface: 420.175	Negative charged surface: 253.128	Volume: 374.75
Hydrophobic surface: 618.149	Hydrophilic surface: 55.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01995051
IFLAB-ZINC02696135