MMsINC Database Search


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MMsINC code: MMs00197872

Type: Neutral
Formula: C₁₉H₁₅BrN₂O

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C19H15BrN2O/c20-17-3-1-2-16(13-17)19(23)22-18-6-4-14(5-7-18)12-15-8-10-21-11-9-15/h1-11,13H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7204 kcal/mol

Physical Properties
Molecular Weight: 367.246 g/mol	logS: -5.3035	SlogP: 4.68717	Reactive groups: 0

Topological Properties
Globularity: 0.0524836	Sterimol/B1: 2.74904	Sterimol/B2: 3.8866	Sterimol/B3: 3.90289
Sterimol/B4: 6.19633	Sterimol/L: 17.3116

Surface and Volume Properties
Accessible surface: 588.488	Positive charged surface: 313.187	Negative charged surface: 275.301	Volume: 318.25
Hydrophobic surface: 535.83	Hydrophilic surface: 52.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.