MMsINC Database Search


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MMsINC code: MMs00110293

Type: Neutral
Formula: C₁₃H₁₅BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)NCC)cc1

InChI:

InChI=1/C13H15BrN2O2/c1-2-15-13(18)9-7-12(17)16(8-9)11-5-3-10(14)4-6-11/h3-6,9H,2,7-8H2,1H3,(H,15,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0539 kcal/mol

Physical Properties
Molecular Weight: 311.179 g/mol	logS: -2.85839	SlogP: 1.9381	Reactive groups: 0

Topological Properties
Globularity: 0.0229623	Sterimol/B1: 2.91311	Sterimol/B2: 3.20077	Sterimol/B3: 4.07319
Sterimol/B4: 4.19916	Sterimol/L: 17.6675

Surface and Volume Properties
Accessible surface: 502.064	Positive charged surface: 272.712	Negative charged surface: 229.351	Volume: 257.5
Hydrophobic surface: 402.727	Hydrophilic surface: 99.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.