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MMsINC code: MMs03196621

Type: Neutral
Formula: C₁₈H₂₄BrN₃O

SMILES:

Brc1cc(CN2CCN(CC2)Cc2n(ccc2)C)c(OC)cc1

InChI:

InChI=1/C18H24BrN3O/c1-20-7-3-4-17(20)14-22-10-8-21(9-11-22)13-15-12-16(19)5-6-18(15)23-2/h3-7,12H,8-11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1838 kcal/mol

Physical Properties
Molecular Weight: 378.314 g/mol	logS: -2.70188	SlogP: 4.006	Reactive groups: 0

Topological Properties
Globularity: 0.143805	Sterimol/B1: 2.48075	Sterimol/B2: 4.90652	Sterimol/B3: 5.85575
Sterimol/B4: 6.24373	Sterimol/L: 15.2466

Surface and Volume Properties
Accessible surface: 615.096	Positive charged surface: 417.298	Negative charged surface: 197.798	Volume: 343.375
Hydrophobic surface: 577.366	Hydrophilic surface: 37.73

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03196622
PUBCHEM-ZINC05067086