MMsINC Database Search


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MMsINC code: MMs02354504

Type: Neutral
Formula: C₁₈H₁₈BrNO

SMILES:

Brc1ccc(OCC#CCN(C)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H18BrNO/c1-15-5-9-17(10-6-15)20(2)13-3-4-14-21-18-11-7-16(19)8-12-18/h5-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2994 kcal/mol

Physical Properties
Molecular Weight: 344.252 g/mol	logS: -5.64956	SlogP: 4.27613	Reactive groups: 0

Topological Properties
Globularity: 0.0668287	Sterimol/B1: 2.22767	Sterimol/B2: 3.64176	Sterimol/B3: 3.78071
Sterimol/B4: 7.89842	Sterimol/L: 18.9301

Surface and Volume Properties
Accessible surface: 609.876	Positive charged surface: 333.267	Negative charged surface: 276.609	Volume: 314
Hydrophobic surface: 557.485	Hydrophilic surface: 52.391

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.