MMsINC Database Search


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MMsINC code: MMs02613626

Type: Neutral
Formula: C₂₁H₂₁BrN₄

SMILES:

Brc1cc(cnc1)-c1nc(nc(NC2CCCCC2)c1)-c1ccccc1

InChI:

InChI=1/C21H21BrN4/c22-17-11-16(13-23-14-17)19-12-20(24-18-9-5-2-6-10-18)26-21(25-19)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0095 kcal/mol

Physical Properties
Molecular Weight: 409.331 g/mol	logS: -6.77969	SlogP: 5.7127	Reactive groups: 0

Topological Properties
Globularity: 0.0392169	Sterimol/B1: 3.27643	Sterimol/B2: 3.4309	Sterimol/B3: 3.55065
Sterimol/B4: 10.8512	Sterimol/L: 16.1943

Surface and Volume Properties
Accessible surface: 640.637	Positive charged surface: 368.397	Negative charged surface: 261.169	Volume: 363.875
Hydrophobic surface: 574.25	Hydrophilic surface: 66.387

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.