MMsINC Database Search


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MMsINC code: MMs01462342

Type: Neutral
Formula: C₁₉H₁₅BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccccc1Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8625 kcal/mol

Physical Properties
Molecular Weight: 367.246 g/mol	logS: -4.99005	SlogP: 4.68717	Reactive groups: 0

Topological Properties
Globularity: 0.123604	Sterimol/B1: 2.32074	Sterimol/B2: 2.49306	Sterimol/B3: 4.80805
Sterimol/B4: 9.36317	Sterimol/L: 14.5833

Surface and Volume Properties
Accessible surface: 561.435	Positive charged surface: 276.009	Negative charged surface: 285.426	Volume: 317.125
Hydrophobic surface: 520.428	Hydrophilic surface: 41.007

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.