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MMsINC code: MMs02911789

Type: Neutral
Formula: C₂₁H₁₉BrN₄O

SMILES:

Brc1ccc(-n2cc(c3c2ncnc3NCCCO)-c2ccccc2)cc1

InChI:

InChI=1/C21H19BrN4O/c22-16-7-9-17(10-8-16)26-13-18(15-5-2-1-3-6-15)19-20(23-11-4-12-27)24-14-25-21(19)26/h1-3,5-10,13-14,27H,4,11-12H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9332 kcal/mol

Physical Properties
Molecular Weight: 423.314 g/mol	logS: -7.15629	SlogP: 4.6443	Reactive groups: 0

Topological Properties
Globularity: 0.0445213	Sterimol/B1: 2.32399	Sterimol/B2: 3.12983	Sterimol/B3: 3.25408
Sterimol/B4: 9.65149	Sterimol/L: 19.7417

Surface and Volume Properties
Accessible surface: 653.698	Positive charged surface: 376.111	Negative charged surface: 272.966	Volume: 368.375
Hydrophobic surface: 530.463	Hydrophilic surface: 123.235

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.