MMsINC Database Search


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MMsINC code: MMs00675925

Type: Neutral
Formula: C₂₃H₁₅BrN₂O₂

SMILES:

Brc1cc\2c(NC(=O)/C/2=C\2/c3c(N(Cc4ccccc4)C/2=O)cccc3)cc1

InChI:

InChI=1/C23H15BrN2O2/c24-15-10-11-18-17(12-15)20(22(27)25-18)21-16-8-4-5-9-19(16)26(23(21)28)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,25,27)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.115 kcal/mol

Physical Properties
Molecular Weight: 431.289 g/mol	logS: -7.1055	SlogP: 5.1252	Reactive groups: 0

Topological Properties
Globularity: 0.0951561	Sterimol/B1: 2.29814	Sterimol/B2: 3.73448	Sterimol/B3: 5.47614
Sterimol/B4: 9.05157	Sterimol/L: 15.1048

Surface and Volume Properties
Accessible surface: 606.091	Positive charged surface: 295.502	Negative charged surface: 310.589	Volume: 363.625
Hydrophobic surface: 517.648	Hydrophilic surface: 88.443

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.