MMsINC Database Search


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MMsINC code: MMs00365743

Type: Neutral
Formula: C₂₁H₁₇BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc(OCCC)c(C#N)c(c1)-c1ccccc1

InChI:

InChI=1/C21H17BrN2O/c1-2-12-25-21-19(14-23)18(15-6-4-3-5-7-15)13-20(24-21)16-8-10-17(22)11-9-16/h3-11,13H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7552 kcal/mol

Physical Properties
Molecular Weight: 393.284 g/mol	logS: -7.28024	SlogP: 5.83858	Reactive groups: 0

Topological Properties
Globularity: 0.0361594	Sterimol/B1: 2.96289	Sterimol/B2: 3.02779	Sterimol/B3: 3.19255
Sterimol/B4: 11.738	Sterimol/L: 15.7104

Surface and Volume Properties
Accessible surface: 639.311	Positive charged surface: 315.587	Negative charged surface: 314.016	Volume: 351.75
Hydrophobic surface: 535.787	Hydrophilic surface: 103.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.