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MMsINC code: MMs00887892

Type: Neutral
Formula: C₂₁H₂₂BrN₃O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(C)C

InChI:

InChI=1/C21H22BrN3O/c1-25(2)12-6-11-23-21(26)18-14-20(15-7-5-8-16(22)13-15)24-19-10-4-3-9-17(18)19/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4909 kcal/mol

Physical Properties
Molecular Weight: 412.331 g/mol	logS: -5.70478	SlogP: 4.3458	Reactive groups: 0

Topological Properties
Globularity: 0.0152485	Sterimol/B1: 2.37564	Sterimol/B2: 3.77269	Sterimol/B3: 6.26124
Sterimol/B4: 8.38239	Sterimol/L: 16.6889

Surface and Volume Properties
Accessible surface: 679.538	Positive charged surface: 404.134	Negative charged surface: 264.357	Volume: 370
Hydrophobic surface: 621.605	Hydrophilic surface: 57.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00887893
CHEMDIV-ZINC02773623