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MMsINC code: MMs03066904

Type: Neutral
Formula: C₂₂H₂₇BrN₂O

SMILES:

Brc1c2[nH]c(-c3ccc(OCCCC)cc3)c(c2ccc1)CCCCN

InChI:

InChI=1/C22H27BrN2O/c1-2-3-15-26-17-12-10-16(11-13-17)21-18(7-4-5-14-24)19-8-6-9-20(23)22(19)25-21/h6,8-13,25H,2-5,7,14-15,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7627 kcal/mol

Physical Properties
Molecular Weight: 415.375 g/mol	logS: -6.38486	SlogP: 6.05767	Reactive groups: 0

Topological Properties
Globularity: 0.0559209	Sterimol/B1: 2.82731	Sterimol/B2: 4.64011	Sterimol/B3: 6.74815
Sterimol/B4: 7.7125	Sterimol/L: 19.149

Surface and Volume Properties
Accessible surface: 707.405	Positive charged surface: 442.185	Negative charged surface: 260.038	Volume: 387.625
Hydrophobic surface: 594.602	Hydrophilic surface: 112.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03066905
PUBCHEM-ZINC03741415