MMsINC Database Search


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MMsINC code: MMs01338173

Type: Neutral
Formula: C₁₅H₁₉BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)NC1CCCCCC1)=O

InChI:

InChI=1/C15H19BrN2O3/c16-12-7-11(8-17-9-12)15(20)21-10-14(19)18-13-5-3-1-2-4-6-13/h7-9,13H,1-6,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7109 kcal/mol

Physical Properties
Molecular Weight: 355.232 g/mol	logS: -3.75779	SlogP: 2.8399	Reactive groups: 0

Topological Properties
Globularity: 0.0361296	Sterimol/B1: 3.17192	Sterimol/B2: 3.21536	Sterimol/B3: 3.6284
Sterimol/B4: 4.52752	Sterimol/L: 18.9767

Surface and Volume Properties
Accessible surface: 569.12	Positive charged surface: 358.062	Negative charged surface: 211.058	Volume: 299.5
Hydrophobic surface: 475.814	Hydrophilic surface: 93.306

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.