MMsINC Database Search


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MMsINC code: MMs01637002

Type: Neutral
Formula: C₂₂H₂₅BrN₂O

SMILES:

Brc1ccc(cc1)C1Oc2c(C3N1N=C(C3)CCCCCC)cccc2

InChI:

InChI=1/C22H25BrN2O/c1-2-3-4-5-8-18-15-20-19-9-6-7-10-21(19)26-22(25(20)24-18)16-11-13-17(23)14-12-16/h6-7,9-14,20,22H,2-5,8,15H2,1H3/t20-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3791 kcal/mol

Physical Properties
Molecular Weight: 413.359 g/mol	logS: -6.79644	SlogP: 6.8045	Reactive groups: 0

Topological Properties
Globularity: 0.0572772	Sterimol/B1: 3.09048	Sterimol/B2: 4.12111	Sterimol/B3: 4.70149
Sterimol/B4: 8.00682	Sterimol/L: 17.8146

Surface and Volume Properties
Accessible surface: 667.662	Positive charged surface: 394.879	Negative charged surface: 272.782	Volume: 379.375
Hydrophobic surface: 627.713	Hydrophilic surface: 39.949

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.