MMsINC Database Search


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MMsINC code: MMs01952319

Type: Neutral
Formula: C₁₅H₁₇BrN₂O₂

SMILES:

Brc1cc2c([nH]c(C(=O)NCC3OCCC3)c2C)cc1

InChI:

InChI=1/C15H17BrN2O2/c1-9-12-7-10(16)4-5-13(12)18-14(9)15(19)17-8-11-3-2-6-20-11/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6601 kcal/mol

Physical Properties
Molecular Weight: 337.217 g/mol	logS: -3.91971	SlogP: 3.14762	Reactive groups: 0

Topological Properties
Globularity: 0.0230815	Sterimol/B1: 1.969	Sterimol/B2: 2.97051	Sterimol/B3: 3.2645
Sterimol/B4: 7.30545	Sterimol/L: 17.8157

Surface and Volume Properties
Accessible surface: 546.641	Positive charged surface: 315.45	Negative charged surface: 225.79	Volume: 283.625
Hydrophobic surface: 476.466	Hydrophilic surface: 70.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.