MMsINC Database Search


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MMsINC code: MMs00692299

Type: Neutral
Formula: C₁₇H₁₈BrNO

SMILES:

Brc1ccccc1C(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C17H18BrNO/c1-13(2)19(12-14-8-4-3-5-9-14)17(20)15-10-6-7-11-16(15)18/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=241.915 kcal/mol

Physical Properties
Molecular Weight: 332.241 g/mol	logS: -4.93773	SlogP: 4.7663	Reactive groups: 0

Topological Properties
Globularity: 0.273827	Sterimol/B1: 2.11257	Sterimol/B2: 3.84734	Sterimol/B3: 4.29529
Sterimol/B4: 7.52795	Sterimol/L: 11.7991

Surface and Volume Properties
Accessible surface: 493.954	Positive charged surface: 257.698	Negative charged surface: 236.257	Volume: 291
Hydrophobic surface: 434.945	Hydrophilic surface: 59.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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.