MMsINC Database Search


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MMsINC code: MMs01612820

Type: Neutral
Formula: C₁₆H₁₅BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C16H15BrN2O/c17-13-8-12(9-18-10-13)16(20)19-15-7-3-5-11-4-1-2-6-14(11)15/h1-2,4,6,8-10,15H,3,5,7H2,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1637 kcal/mol

Physical Properties
Molecular Weight: 331.213 g/mol	logS: -4.03202	SlogP: 3.74697	Reactive groups: 0

Topological Properties
Globularity: 0.0807462	Sterimol/B1: 2.42099	Sterimol/B2: 2.98026	Sterimol/B3: 3.98362
Sterimol/B4: 7.28977	Sterimol/L: 14.9984

Surface and Volume Properties
Accessible surface: 520.017	Positive charged surface: 284.066	Negative charged surface: 235.952	Volume: 279.25
Hydrophobic surface: 474.166	Hydrophilic surface: 45.851

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.