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MMsINC code: MMs00781160

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₂

SMILES:

Brc1cc(ccc1OCC(=O)N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C20H23BrN2O2/c1-16-7-8-19(18(21)13-16)25-15-20(24)23-11-9-22(10-12-23)14-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.066 kcal/mol

Physical Properties
Molecular Weight: 403.32 g/mol	logS: -4.88078	SlogP: 3.74712	Reactive groups: 0

Topological Properties
Globularity: 0.0314572	Sterimol/B1: 3.21432	Sterimol/B2: 3.33444	Sterimol/B3: 3.3965
Sterimol/B4: 7.34536	Sterimol/L: 18.4644

Surface and Volume Properties
Accessible surface: 654.294	Positive charged surface: 390.021	Negative charged surface: 264.272	Volume: 359.125
Hydrophobic surface: 610.946	Hydrophilic surface: 43.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00781161
CHEMBRIDGE-ZINC04734844