MMsINC Database Search


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MMsINC code: MMs02330857

Type: Neutral
Formula: C₂₀H₂₂BrNO

SMILES:

BrC(C(N1CCCCC1)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C20H22BrNO/c21-18(20(23)17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)22-14-8-3-9-15-22/h1-2,4-7,10-13,18-19H,3,8-9,14-15H2/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.828 kcal/mol

Physical Properties
Molecular Weight: 372.306 g/mol	logS: -5.20326	SlogP: 5.3754	Reactive groups: 0

Topological Properties
Globularity: 0.15335	Sterimol/B1: 2.55713	Sterimol/B2: 3.32765	Sterimol/B3: 4.51589
Sterimol/B4: 8.31575	Sterimol/L: 14.3962

Surface and Volume Properties
Accessible surface: 562.168	Positive charged surface: 322.328	Negative charged surface: 239.84	Volume: 335.125
Hydrophobic surface: 480.948	Hydrophilic surface: 81.22

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

MMs02330858
NCID-ZINC01701281