MMsINC Database Search


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MMsINC code: MMs02221065

Type: Neutral
Formula: C₁₈H₂₁Br₂N

SMILES:

BrC(CN(CC(Br)C)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C18H21Br2N/c1-14(19)12-21(13-15(2)20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.454 kcal/mol

Physical Properties
Molecular Weight: 411.181 g/mol	logS: -6.58015	SlogP: 6.5666	Reactive groups: 0

Topological Properties
Globularity: 0.0462773	Sterimol/B1: 2.12671	Sterimol/B2: 3.94517	Sterimol/B3: 4.62086
Sterimol/B4: 8.81451	Sterimol/L: 15.2002

Surface and Volume Properties
Accessible surface: 583.664	Positive charged surface: 256.735	Negative charged surface: 316.572	Volume: 337.125
Hydrophobic surface: 405.895	Hydrophilic surface: 177.769

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