MMsINC Database Search


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MMsINC code: MMs00267856

Type: Neutral
Formula: C₁₄H₁₇BrN₂O₂

SMILES:

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

InChI:

InChI=1/C14H17BrN2O2/c1-2-7-16-14(19)10-8-13(18)17(9-10)12-5-3-11(15)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0503 kcal/mol

Physical Properties
Molecular Weight: 325.206 g/mol	logS: -3.06016	SlogP: 2.3282	Reactive groups: 0

Topological Properties
Globularity: 0.0216038	Sterimol/B1: 2.56926	Sterimol/B2: 3.62736	Sterimol/B3: 3.71189
Sterimol/B4: 4.64646	Sterimol/L: 18.8855

Surface and Volume Properties
Accessible surface: 533.831	Positive charged surface: 299.343	Negative charged surface: 234.488	Volume: 274.5
Hydrophobic surface: 437.785	Hydrophilic surface: 96.046

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.