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MMsINC code: MMs02753495

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₃

SMILES:

Brc1ccc(cc1)CC1(CCc2ccncc2)C(=O)NC(=O)NC1=O

InChI:

InChI=1/C18H16BrN3O3/c19-14-3-1-13(2-4-14)11-18(8-5-12-6-9-20-10-7-12)15(23)21-17(25)22-16(18)24/h1-4,6-7,9-10H,5,8,11H2,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1262 kcal/mol

Physical Properties
Molecular Weight: 402.248 g/mol	logS: -4.16504	SlogP: 2.37174	Reactive groups: 0

Topological Properties
Globularity: 0.123578	Sterimol/B1: 2.62254	Sterimol/B2: 3.06368	Sterimol/B3: 5.14338
Sterimol/B4: 6.24679	Sterimol/L: 17.2815

Surface and Volume Properties
Accessible surface: 568.702	Positive charged surface: 292.845	Negative charged surface: 275.857	Volume: 324.75
Hydrophobic surface: 418.831	Hydrophilic surface: 149.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.