MMsINC Database Search


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MMsINC code: MMs01764886

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₂

SMILES:

Brc1ccc(NC(=O)CN2c3c(cccc3C)C(=O)C=C2C)cc1

InChI:

InChI=1/C19H17BrN2O2/c1-12-4-3-5-16-17(23)10-13(2)22(19(12)16)11-18(24)21-15-8-6-14(20)7-9-15/h3-10H,11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.42 kcal/mol

Physical Properties
Molecular Weight: 385.261 g/mol	logS: -5.59206	SlogP: 4.30272	Reactive groups: 1

Topological Properties
Globularity: 0.142975	Sterimol/B1: 2.52385	Sterimol/B2: 2.81623	Sterimol/B3: 5.97865
Sterimol/B4: 7.46113	Sterimol/L: 15.8445

Surface and Volume Properties
Accessible surface: 579.043	Positive charged surface: 275.064	Negative charged surface: 303.978	Volume: 326.625
Hydrophobic surface: 501.336	Hydrophilic surface: 77.707

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.