MMsINC Database Search


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MMsINC code: MMs02201427

Type: Neutral
Formula: C₁₆H₁₇BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C16H17BrN2O/c1-2-3-4-12-5-7-15(8-6-12)19-16(20)13-9-14(17)11-18-10-13/h5-11H,2-4H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9576 kcal/mol

Physical Properties
Molecular Weight: 333.229 g/mol	logS: -5.2067	SlogP: 4.43897	Reactive groups: 0

Topological Properties
Globularity: 0.0354121	Sterimol/B1: 2.31714	Sterimol/B2: 3.83172	Sterimol/B3: 4.32982
Sterimol/B4: 4.60273	Sterimol/L: 19.2134

Surface and Volume Properties
Accessible surface: 568.525	Positive charged surface: 325.086	Negative charged surface: 243.438	Volume: 291.875
Hydrophobic surface: 488.334	Hydrophilic surface: 80.191

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