MMsINC Database Search


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MMsINC code: MMs01761530

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1c2c(ccc1OCC(=O)Nc1nc(ccc1)C)cccc2

InChI:

InChI=1/C18H15BrN2O2/c1-12-5-4-8-16(20-12)21-17(22)11-23-15-10-9-13-6-2-3-7-14(13)18(15)19/h2-10H,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0007 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -5.76647	SlogP: 4.32322	Reactive groups: 0

Topological Properties
Globularity: 0.00380258	Sterimol/B1: 2.31384	Sterimol/B2: 2.51487	Sterimol/B3: 2.53255
Sterimol/B4: 6.72102	Sterimol/L: 18.5546

Surface and Volume Properties
Accessible surface: 587.153	Positive charged surface: 304.422	Negative charged surface: 272.23	Volume: 313
Hydrophobic surface: 526.159	Hydrophilic surface: 60.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.