MMsINC Database Search


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MMsINC code: MMs02754680

Type: Neutral
Formula: C₂₁H₂₃BrN₂O₂

SMILES:

Brc1cc(ccc1C)C(=O)Nc1ccccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C21H23BrN2O2/c1-14-11-12-15(13-18(14)22)20(25)24-19-10-6-5-9-17(19)21(26)23-16-7-3-2-4-8-16/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3699 kcal/mol

Physical Properties
Molecular Weight: 415.331 g/mol	logS: -6.223	SlogP: 5.07232	Reactive groups: 0

Topological Properties
Globularity: 0.0472188	Sterimol/B1: 2.51929	Sterimol/B2: 3.57342	Sterimol/B3: 3.76194
Sterimol/B4: 10.5696	Sterimol/L: 16.2903

Surface and Volume Properties
Accessible surface: 649.399	Positive charged surface: 374.088	Negative charged surface: 275.311	Volume: 365.25
Hydrophobic surface: 597.099	Hydrophilic surface: 52.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.