MMsINC Database Search


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MMsINC code: MMs00852458

Type: Neutral
Formula: C₁₇H₁₅BrN₂O

SMILES:

Brc1ccccc1C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C17H15BrN2O/c18-15-7-3-2-6-14(15)17(21)19-10-12-20-11-9-13-5-1-4-8-16(13)20/h1-9,11H,10,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4098 kcal/mol

Physical Properties
Molecular Weight: 343.224 g/mol	logS: -4.59965	SlogP: 4.1002	Reactive groups: 0

Topological Properties
Globularity: 0.0680102	Sterimol/B1: 3.00857	Sterimol/B2: 3.7802	Sterimol/B3: 5.24453
Sterimol/B4: 6.29277	Sterimol/L: 16.8076

Surface and Volume Properties
Accessible surface: 553.091	Positive charged surface: 271.055	Negative charged surface: 276.192	Volume: 296.625
Hydrophobic surface: 507.846	Hydrophilic surface: 45.245

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