MMsINC Database Search


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MMsINC code: MMs01337482

Type: Neutral
Formula: C₁₅H₁₉BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)N1CCCCC1CC)=O

InChI:

InChI=1/C15H19BrN2O3/c1-2-13-5-3-4-6-18(13)14(19)10-21-15(20)11-7-12(16)9-17-8-11/h7-9,13H,2-6,10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8734 kcal/mol

Physical Properties
Molecular Weight: 355.232 g/mol	logS: -2.94857	SlogP: 2.792	Reactive groups: 0

Topological Properties
Globularity: 0.0298043	Sterimol/B1: 2.50934	Sterimol/B2: 3.1011	Sterimol/B3: 3.11272
Sterimol/B4: 7.68714	Sterimol/L: 16.9799

Surface and Volume Properties
Accessible surface: 559.071	Positive charged surface: 355.127	Negative charged surface: 203.943	Volume: 298.75
Hydrophobic surface: 460.459	Hydrophilic surface: 98.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.