MMsINC Database Search


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MMsINC code: MMs00878582

Type: Neutral
Formula: C₁₈H₂₅BrN₂O₃

SMILES:

Brc1cc(CN2C(CCC2=O)(C(=O)NC(CC)C)C)c(OC)cc1

InChI:

InChI=1/C18H25BrN2O3/c1-5-12(2)20-17(23)18(3)9-8-16(22)21(18)11-13-10-14(19)6-7-15(13)24-4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,20,23)/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6815 kcal/mol

Physical Properties
Molecular Weight: 397.313 g/mol	logS: -4.15429	SlogP: 3.5199	Reactive groups: 0

Topological Properties
Globularity: 0.270695	Sterimol/B1: 3.10557	Sterimol/B2: 5.19668	Sterimol/B3: 5.45089
Sterimol/B4: 6.79779	Sterimol/L: 13.6336

Surface and Volume Properties
Accessible surface: 562.878	Positive charged surface: 356.913	Negative charged surface: 205.965	Volume: 353.125
Hydrophobic surface: 468.734	Hydrophilic surface: 94.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.