MMsINC Database Search


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MMsINC code: MMs01952685

Type: Neutral
Formula: C₁₇H₂₁BrN₂O

SMILES:

Brc1cc2c([nH]c(C(=O)N(C)C3CCCCC3)c2C)cc1

InChI:

InChI=1/C17H21BrN2O/c1-11-14-10-12(18)8-9-15(14)19-16(11)17(21)20(2)13-6-4-3-5-7-13/h8-10,13,19H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.591 kcal/mol

Physical Properties
Molecular Weight: 349.272 g/mol	logS: -4.58984	SlogP: 4.64352	Reactive groups: 0

Topological Properties
Globularity: 0.0565059	Sterimol/B1: 2.0357	Sterimol/B2: 3.5894	Sterimol/B3: 3.84111
Sterimol/B4: 6.56741	Sterimol/L: 17.3024

Surface and Volume Properties
Accessible surface: 553.353	Positive charged surface: 316.824	Negative charged surface: 231.683	Volume: 308.5
Hydrophobic surface: 499.305	Hydrophilic surface: 54.048

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