MMsINC Database Search


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MMsINC code: MMs02246626

Type: Neutral
Formula: C₂₄H₂₈BrNO

SMILES:

Brc1c2c(c3cc(ccc3c1)C(=O)CN(CCCC)CCCC)cccc2

InChI:

InChI=1/C24H28BrNO/c1-3-5-13-26(14-6-4-2)17-24(27)19-12-11-18-16-23(25)21-10-8-7-9-20(21)22(18)15-19/h7-12,15-16H,3-6,13-14,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4976 kcal/mol

Physical Properties
Molecular Weight: 426.398 g/mol	logS: -8.52223	SlogP: 6.8404	Reactive groups: 0

Topological Properties
Globularity: 0.0757586	Sterimol/B1: 2.43615	Sterimol/B2: 3.6697	Sterimol/B3: 4.36971
Sterimol/B4: 10.2664	Sterimol/L: 17.6067

Surface and Volume Properties
Accessible surface: 701.55	Positive charged surface: 398.943	Negative charged surface: 283.58	Volume: 405
Hydrophobic surface: 629.281	Hydrophilic surface: 72.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02246627
NCID-ZINC01592056