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MMsINC code: MMs00332362

Type: Neutral
Formula: C₁₂H₁₇BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C(NCCOC)C)cc1

InChI:

InChI=1/C12H17BrN2O2/c1-9(14-7-8-17-2)12(16)15-11-5-3-10(13)4-6-11/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8858 kcal/mol

Physical Properties
Molecular Weight: 301.184 g/mol	logS: -2.91415	SlogP: 2.0121	Reactive groups: 0

Topological Properties
Globularity: 0.0599902	Sterimol/B1: 2.11292	Sterimol/B2: 2.5108	Sterimol/B3: 4.0503
Sterimol/B4: 7.13078	Sterimol/L: 16.4749

Surface and Volume Properties
Accessible surface: 525.782	Positive charged surface: 324.762	Negative charged surface: 201.02	Volume: 258.5
Hydrophobic surface: 449.268	Hydrophilic surface: 76.514

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

MMs00332363
ASINEX-ZINC04388766