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MMsINC code: MMs00715762

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₂

SMILES:

Brc1ccccc1CN1CCN(CC1)C(=O)COc1cc(ccc1)C

InChI:

InChI=1/C20H23BrN2O2/c1-16-5-4-7-18(13-16)25-15-20(24)23-11-9-22(10-12-23)14-17-6-2-3-8-19(17)21/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)=100.332 kcal/mol

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

Topological Properties
Globularity: 0.0359007	Sterimol/B1: 3.31069	Sterimol/B2: 3.90965	Sterimol/B3: 4.94028
Sterimol/B4: 5.15053	Sterimol/L: 18.723

Surface and Volume Properties
Accessible surface: 635.646	Positive charged surface: 382.191	Negative charged surface: 253.455	Volume: 361.25
Hydrophobic surface: 585.867	Hydrophilic surface: 49.779

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

MMs00715763
CHEMBRIDGE-ZINC02765018