MMsINC Database Search


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MMsINC code: MMs00586349

Type: Neutral
Formula: C₁₅H₁₄BrNO

SMILES:

Brc1ccc(cc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C15H14BrNO/c1-11-2-4-12(5-3-11)10-17-15(18)13-6-8-14(16)9-7-13/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6957 kcal/mol

Physical Properties
Molecular Weight: 304.187 g/mol	logS: -4.86322	SlogP: 3.95392	Reactive groups: 0

Topological Properties
Globularity: 0.0581921	Sterimol/B1: 3.54717	Sterimol/B2: 3.61745	Sterimol/B3: 3.61826
Sterimol/B4: 5.4651	Sterimol/L: 16.5753

Surface and Volume Properties
Accessible surface: 525.359	Positive charged surface: 247.881	Negative charged surface: 277.478	Volume: 264
Hydrophobic surface: 476.905	Hydrophilic surface: 48.454

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.