MMsINC Database Search


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MMsINC code: MMs01631671

Type: Neutral
Formula: C₂₁H₂₈BrNO₂

SMILES:

BrC12CC3(CC(C1)CC(C3)C2)CC(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C21H28BrNO2/c1-25-18-4-2-15(3-5-18)6-7-23-19(24)13-20-9-16-8-17(10-20)12-21(22,11-16)14-20/h2-5,16-17H,6-14H2,1H3,(H,23,24)/t16-,17+,20-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2546 kcal/mol

Physical Properties
Molecular Weight: 406.364 g/mol	logS: -5.31935	SlogP: 4.89777	Reactive groups: 0

Topological Properties
Globularity: 0.0631414	Sterimol/B1: 3.63986	Sterimol/B2: 3.9094	Sterimol/B3: 4.1987
Sterimol/B4: 5.78569	Sterimol/L: 18.8365

Surface and Volume Properties
Accessible surface: 637.771	Positive charged surface: 435.952	Negative charged surface: 201.819	Volume: 364.5
Hydrophobic surface: 518.353	Hydrophilic surface: 119.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.