MMsINC Database Search


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MMsINC code: MMs00213966

Type: Neutral
Formula: C₁₈H₁₈BrN₃O₂

SMILES:

BrC=1C=Cc2n(C=1)c(NCC1OCCC1)c(n2)-c1ccccc1O

InChI:

InChI=1/C18H18BrN3O2/c19-12-7-8-16-21-17(14-5-1-2-6-15(14)23)18(22(16)11-12)20-10-13-4-3-9-24-13/h1-2,5-8,11,13,20,23H,3-4,9-10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.221 kcal/mol

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

Topological Properties
Globularity: 0.0350524	Sterimol/B1: 2.43317	Sterimol/B2: 2.99047	Sterimol/B3: 3.42805
Sterimol/B4: 10.427	Sterimol/L: 14.7591

Surface and Volume Properties
Accessible surface: 594.412	Positive charged surface: 331.835	Negative charged surface: 262.577	Volume: 326.75
Hydrophobic surface: 530.374	Hydrophilic surface: 64.038

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.