MMsINC Database Search


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MMsINC code: MMs01059986

Type: Neutral
Formula: C₂₀H₂₁BrN₂O

SMILES:

Brc1cc(ccc1)CNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C20H21BrN2O/c1-4-23-14(3)13(2)18-11-16(8-9-19(18)23)20(24)22-12-15-6-5-7-17(21)10-15/h5-11H,4,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9258 kcal/mol

Physical Properties
Molecular Weight: 385.305 g/mol	logS: -5.37428	SlogP: 5.50334	Reactive groups: 0

Topological Properties
Globularity: 0.0446797	Sterimol/B1: 2.50376	Sterimol/B2: 2.9091	Sterimol/B3: 5.85038
Sterimol/B4: 7.6961	Sterimol/L: 17.3707

Surface and Volume Properties
Accessible surface: 633.288	Positive charged surface: 329.311	Negative charged surface: 298.756	Volume: 349.125
Hydrophobic surface: 559.739	Hydrophilic surface: 73.549

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.