MMsINC Database Search


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MMsINC code: MMs00361927

Type: Neutral
Formula: C₁₇H₂₁BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C17H21BrN2O2/c18-13-6-8-15(9-7-13)20-11-12(10-16(20)21)17(22)19-14-4-2-1-3-5-14/h6-9,12,14H,1-5,10-11H2,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8656 kcal/mol

Physical Properties
Molecular Weight: 365.271 g/mol	logS: -4.00232	SlogP: 3.2509	Reactive groups: 0

Topological Properties
Globularity: 0.102364	Sterimol/B1: 2.80633	Sterimol/B2: 4.55488	Sterimol/B3: 4.90762
Sterimol/B4: 5.17033	Sterimol/L: 17.4231

Surface and Volume Properties
Accessible surface: 574.067	Positive charged surface: 339.672	Negative charged surface: 234.395	Volume: 313.125
Hydrophobic surface: 511.296	Hydrophilic surface: 62.771

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.