MMsINC Database Search


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MMsINC code: MMs00957930

Type: Neutral
Formula: C₁₈H₁₇BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C18H17BrN2O/c1-13-12-15-4-2-3-5-17(15)21(13)11-10-20-18(22)14-6-8-16(19)9-7-14/h2-9,12H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6037 kcal/mol

Physical Properties
Molecular Weight: 357.251 g/mol	logS: -4.91304	SlogP: 4.40862	Reactive groups: 0

Topological Properties
Globularity: 0.0628846	Sterimol/B1: 2.23869	Sterimol/B2: 3.75148	Sterimol/B3: 4.00825
Sterimol/B4: 8.32621	Sterimol/L: 18.3038

Surface and Volume Properties
Accessible surface: 582.975	Positive charged surface: 275.168	Negative charged surface: 302.244	Volume: 314
Hydrophobic surface: 535.628	Hydrophilic surface: 47.347

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.