MMsINC Database Search


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MMsINC code: MMs01813035

Type: Neutral
Formula: C₂₁H₁₉BrN₂O

SMILES:

Brc1c2c(ccc1)c(ccc2)C(=O)Nc1ccccc1N1CCCC1

InChI:

InChI=1/C21H19BrN2O/c22-18-10-6-7-15-16(18)8-5-9-17(15)21(25)23-19-11-1-2-12-20(19)24-13-3-4-14-24/h1-2,5-12H,3-4,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.023 kcal/mol

Physical Properties
Molecular Weight: 395.3 g/mol	logS: -6.80293	SlogP: 5.4548	Reactive groups: 0

Topological Properties
Globularity: 0.0478615	Sterimol/B1: 2.54356	Sterimol/B2: 2.62913	Sterimol/B3: 3.98271
Sterimol/B4: 8.56325	Sterimol/L: 16.6188

Surface and Volume Properties
Accessible surface: 605.636	Positive charged surface: 326.723	Negative charged surface: 268.956	Volume: 345.25
Hydrophobic surface: 567.092	Hydrophilic surface: 38.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.