MMsINC Database Search


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MMsINC code: MMs00259992

Type: Neutral
Formula: C₂₂H₁₅BrN₂O

SMILES:

Brc1cc(ccc1)\C=C\C=N\c1cc(ccc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C22H15BrN2O/c23-18-9-3-6-16(14-18)7-5-13-24-19-10-4-8-17(15-19)22-25-20-11-1-2-12-21(20)26-22/h1-15H/b7-5+,24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9657 kcal/mol

Physical Properties
Molecular Weight: 403.279 g/mol	logS: -8.2215	SlogP: 6.673	Reactive groups: 0

Topological Properties
Globularity: 0.015462	Sterimol/B1: 2.75181	Sterimol/B2: 4.37482	Sterimol/B3: 4.40355
Sterimol/B4: 7.01245	Sterimol/L: 21.0237

Surface and Volume Properties
Accessible surface: 662.187	Positive charged surface: 308.173	Negative charged surface: 354.014	Volume: 353.5
Hydrophobic surface: 599.432	Hydrophilic surface: 62.755

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.