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MMsINC code: MMs02983077

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₂

SMILES:

Brc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H17BrN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-9,16-17,21-22H,10H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0986 kcal/mol

Physical Properties
Molecular Weight: 385.261 g/mol	logS: -5.01853	SlogP: 3.80257	Reactive groups: 0

Topological Properties
Globularity: 0.112685	Sterimol/B1: 3.63278	Sterimol/B2: 4.13769	Sterimol/B3: 5.70147
Sterimol/B4: 8.35612	Sterimol/L: 15.072

Surface and Volume Properties
Accessible surface: 595.517	Positive charged surface: 328.206	Negative charged surface: 261.363	Volume: 326.875
Hydrophobic surface: 530.158	Hydrophilic surface: 65.359

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

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

MMs02983078
PUBCHEM-ZINC03030939