MMsINC Database Search


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MMsINC code: MMs00747622

Type: Neutral
Formula: C₂₂H₂₀BrNO

SMILES:

Brc1ccc(OCCCCn2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C22H20BrNO/c23-17-11-13-18(14-12-17)25-16-6-5-15-24-21-9-3-1-7-19(21)20-8-2-4-10-22(20)24/h1-4,7-14H,5-6,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3186 kcal/mol

Physical Properties
Molecular Weight: 394.312 g/mol	logS: -6.75412	SlogP: 6.6826	Reactive groups: 0

Topological Properties
Globularity: 0.0704338	Sterimol/B1: 2.93225	Sterimol/B2: 3.68225	Sterimol/B3: 4.29776
Sterimol/B4: 9.00056	Sterimol/L: 18.4865

Surface and Volume Properties
Accessible surface: 653.483	Positive charged surface: 322.561	Negative charged surface: 320.066	Volume: 360.375
Hydrophobic surface: 646.73	Hydrophilic surface: 6.7529999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.