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MMsINC code: MMs00547162

Type: Neutral
Formula: C₁₉H₂₁BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H21BrN2O/c20-18-8-6-17(7-9-18)19(23)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.351 kcal/mol

Physical Properties
Molecular Weight: 373.294 g/mol	logS: -4.4927	SlogP: 3.716	Reactive groups: 0

Topological Properties
Globularity: 0.0617579	Sterimol/B1: 2.73259	Sterimol/B2: 2.96133	Sterimol/B3: 4.40969
Sterimol/B4: 6.62241	Sterimol/L: 18.7532

Surface and Volume Properties
Accessible surface: 607.143	Positive charged surface: 348.593	Negative charged surface: 258.55	Volume: 336
Hydrophobic surface: 572.675	Hydrophilic surface: 34.468

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

MMs00547163
CHEMBLOCK-ZINC04301485