MMsINC Database Search


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MMsINC code: MMs00213977

Type: Neutral
Formula: C₁₈H₁₈BrN₃O₂

SMILES:

BrC=1C=Cc2n(C=1)c(NCC1OCCC1)c(n2)-c1ccc(O)cc1

InChI:

InChI=1/C18H18BrN3O2/c19-13-5-8-16-21-17(12-3-6-14(23)7-4-12)18(22(16)11-13)20-10-15-2-1-9-24-15/h3-8,11,15,20,23H,1-2,9-10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.071 kcal/mol

Physical Properties
Molecular Weight: 388.265 g/mol	logS: -4.61077	SlogP: 4.1756	Reactive groups: 0

Topological Properties
Globularity: 0.054318	Sterimol/B1: 2.66152	Sterimol/B2: 3.79375	Sterimol/B3: 5.63546
Sterimol/B4: 7.16996	Sterimol/L: 14.5261

Surface and Volume Properties
Accessible surface: 597.684	Positive charged surface: 326.692	Negative charged surface: 270.993	Volume: 326.75
Hydrophobic surface: 516.999	Hydrophilic surface: 80.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.