MMsINC Database Search


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MMsINC code: MMs00957929

Type: Neutral
Formula: C₁₈H₁₇BrN₂O

SMILES:

Brc1cc(ccc1)C(=O)NCCn1c2c(cc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6145 kcal/mol

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

Topological Properties
Globularity: 0.0699495	Sterimol/B1: 2.2412	Sterimol/B2: 4.024	Sterimol/B3: 5.19384
Sterimol/B4: 8.32092	Sterimol/L: 16.8564

Surface and Volume Properties
Accessible surface: 582.778	Positive charged surface: 275.422	Negative charged surface: 301.792	Volume: 314.75
Hydrophobic surface: 535.431	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.