MMsINC Database Search


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MMsINC code: MMs03509145

Type: Neutral
Formula: C₂₁H₂₁BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCCC

InChI:

InChI=1/C21H21BrN2O/c1-2-3-6-13-23-21(25)18-14-20(15-9-11-16(22)12-10-15)24-19-8-5-4-7-17(18)19/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.329 kcal/mol

Physical Properties
Molecular Weight: 397.316 g/mol	logS: -7.16454	SlogP: 5.5843	Reactive groups: 0

Topological Properties
Globularity: 0.0100315	Sterimol/B1: 2.47337	Sterimol/B2: 2.54718	Sterimol/B3: 7.67512
Sterimol/B4: 7.88596	Sterimol/L: 16.9902

Surface and Volume Properties
Accessible surface: 659.404	Positive charged surface: 354.986	Negative charged surface: 293.041	Volume: 357.375
Hydrophobic surface: 580.458	Hydrophilic surface: 78.946

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.