MMsINC Database Search


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MMsINC code: MMs00746396

Type: Neutral
Formula: C₂₁H₂₂BrNO₂

SMILES:

Brc1cc(C)c(cc1OCCCCOc1c2ncccc2ccc1)C

InChI:

InChI=1/C21H22BrNO2/c1-15-13-18(22)20(14-16(15)2)25-12-4-3-11-24-19-9-5-7-17-8-6-10-23-21(17)19/h5-10,13-14H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.757 kcal/mol

Physical Properties
Molecular Weight: 400.316 g/mol	logS: -6.31029	SlogP: 5.85214	Reactive groups: 0

Topological Properties
Globularity: 0.00667608	Sterimol/B1: 2.37685	Sterimol/B2: 2.51135	Sterimol/B3: 2.94331
Sterimol/B4: 8.2397	Sterimol/L: 20.6116

Surface and Volume Properties
Accessible surface: 674.475	Positive charged surface: 395.595	Negative charged surface: 273.57	Volume: 361.25
Hydrophobic surface: 651.315	Hydrophilic surface: 23.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.