MMsINC Database Search


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MMsINC code: MMs00652562

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₂

SMILES:

Brc1ccc(NC(=O)c2cc(NC(=O)C(CC)CC)ccc2)cc1

InChI:

InChI=1/C19H21BrN2O2/c1-3-13(4-2)18(23)22-17-7-5-6-14(12-17)19(24)21-16-10-8-15(20)9-11-16/h5-13H,3-4H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9583 kcal/mol

Physical Properties
Molecular Weight: 389.293 g/mol	logS: -6.08869	SlogP: 5.0761	Reactive groups: 0

Topological Properties
Globularity: 0.0199182	Sterimol/B1: 2.81638	Sterimol/B2: 3.37293	Sterimol/B3: 5.40589
Sterimol/B4: 6.03639	Sterimol/L: 19.2419

Surface and Volume Properties
Accessible surface: 634.296	Positive charged surface: 333.96	Negative charged surface: 300.336	Volume: 343.25
Hydrophobic surface: 522.286	Hydrophilic surface: 112.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.