MMsINC Database Search


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MMsINC code: MMs00115622

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)COc1cc(cc(c1)C)C

InChI:

InChI=1/C15H15BrN2O2/c1-10-5-11(2)7-13(6-10)20-9-15(19)18-14-4-3-12(16)8-17-14/h3-8H,9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3746 kcal/mol

Physical Properties
Molecular Weight: 335.201 g/mol	logS: -4.52304	SlogP: 3.47844	Reactive groups: 0

Topological Properties
Globularity: 0.00731311	Sterimol/B1: 2.1034	Sterimol/B2: 2.512	Sterimol/B3: 2.51743
Sterimol/B4: 7.24318	Sterimol/L: 18.1284

Surface and Volume Properties
Accessible surface: 562.878	Positive charged surface: 307.902	Negative charged surface: 254.976	Volume: 284.375
Hydrophobic surface: 491.173	Hydrophilic surface: 71.705

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.