MMsINC Database Search


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MMsINC code: MMs00261629

Type: Neutral
Formula: C₂₂H₁₉BrN₂O

SMILES:

Brc1ccc(cc1)-c1cc(nc(OCCCC)c1C#N)-c1ccccc1

InChI:

InChI=1/C22H19BrN2O/c1-2-3-13-26-22-20(15-24)19(16-9-11-18(23)12-10-16)14-21(25-22)17-7-5-4-6-8-17/h4-12,14H,2-3,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1244 kcal/mol

Physical Properties
Molecular Weight: 407.311 g/mol	logS: -7.79546	SlogP: 6.22868	Reactive groups: 0

Topological Properties
Globularity: 0.0305953	Sterimol/B1: 2.9916	Sterimol/B2: 3.1879	Sterimol/B3: 3.88965
Sterimol/B4: 10.1297	Sterimol/L: 18.5974

Surface and Volume Properties
Accessible surface: 672.607	Positive charged surface: 341.656	Negative charged surface: 321.438	Volume: 368.125
Hydrophobic surface: 570.398	Hydrophilic surface: 102.209

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.