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MMsINC code: MMs03095309

Type: Neutral
Formula: C₂₂H₂₂BrN₃O₂

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C22H22BrN3O2/c23-17-5-3-4-16(14-17)21-15-19(18-6-1-2-7-20(18)25-21)22(27)24-8-9-26-10-12-28-13-11-26/h1-7,14-15H,8-13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.136 kcal/mol

Physical Properties
Molecular Weight: 440.341 g/mol	logS: -5.79449	SlogP: 3.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0183435	Sterimol/B1: 2.51972	Sterimol/B2: 2.85895	Sterimol/B3: 3.39315
Sterimol/B4: 12.2825	Sterimol/L: 17.1665

Surface and Volume Properties
Accessible surface: 689.191	Positive charged surface: 401.836	Negative charged surface: 276.283	Volume: 383.125
Hydrophobic surface: 623.212	Hydrophilic surface: 65.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03095310
PUBCHEM-ZINC04164036