MMsINC Database Search


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MMsINC code: MMs02020794

Type: Neutral
Formula: C₁₇H₁₅BrN₂O

SMILES:

Brc1ccccc1C(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C17H15BrN2O/c1-11-8-13-9-12(6-7-16(13)20-11)10-19-17(21)14-4-2-3-5-15(14)18/h2-9,20H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8645 kcal/mol

Physical Properties
Molecular Weight: 343.224 g/mol	logS: -4.99259	SlogP: 4.43522	Reactive groups: 0

Topological Properties
Globularity: 0.0677435	Sterimol/B1: 3.08106	Sterimol/B2: 3.13209	Sterimol/B3: 4.73914
Sterimol/B4: 5.71953	Sterimol/L: 17.0954

Surface and Volume Properties
Accessible surface: 564.164	Positive charged surface: 285.652	Negative charged surface: 272.948	Volume: 293.75
Hydrophobic surface: 502.182	Hydrophilic surface: 61.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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.