MMsINC Database Search


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MMsINC code: MMs00868122

Type: Neutral
Formula: C₂₀H₂₁BrN₄

SMILES:

Brc1cc2c(ncnc2Nc2ccc(N3CCC(CC3)C)cc2)cc1

InChI:

InChI=1/C20H21BrN4/c1-14-8-10-25(11-9-14)17-5-3-16(4-6-17)24-20-18-12-15(21)2-7-19(18)22-13-23-20/h2-7,12-14H,8-11H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.736 kcal/mol

Physical Properties
Molecular Weight: 397.32 g/mol	logS: -6.35317	SlogP: 5.3722	Reactive groups: 0

Topological Properties
Globularity: 0.0167664	Sterimol/B1: 2.87301	Sterimol/B2: 3.13068	Sterimol/B3: 4.54563
Sterimol/B4: 5.4947	Sterimol/L: 19.3149

Surface and Volume Properties
Accessible surface: 621.415	Positive charged surface: 372.636	Negative charged surface: 243.707	Volume: 351.375
Hydrophobic surface: 517.553	Hydrophilic surface: 103.862

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.