MMsINC Database Search


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MMsINC code: MMs01994755

Type: Neutral
Formula: C₂₃H₁₅BrN₂O₂

SMILES:

Brc1ccc(NC2=C3c4c(cccc4N(C)C2=O)C(=O)c2c3cccc2)cc1

InChI:

InChI=1/C23H15BrN2O2/c1-26-18-8-4-7-17-19(18)20(15-5-2-3-6-16(15)22(17)27)21(23(26)28)25-14-11-9-13(24)10-12-14/h2-12,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.79 kcal/mol

Physical Properties
Molecular Weight: 431.289 g/mol	logS: -7.06074	SlogP: 4.65869	Reactive groups: 0

Topological Properties
Globularity: 0.100497	Sterimol/B1: 1.97821	Sterimol/B2: 2.51497	Sterimol/B3: 5.16229
Sterimol/B4: 10.8411	Sterimol/L: 15.4433

Surface and Volume Properties
Accessible surface: 599.768	Positive charged surface: 295.627	Negative charged surface: 304.141	Volume: 357.625
Hydrophobic surface: 527.395	Hydrophilic surface: 72.373

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: 0

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Ions/Tautomers related molecules: no related molecules available.