MMsINC Database Search


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MMsINC code: MMs00534583

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccccc1NC(=O)C1CC(=O)N(C1)c1ccc(cc1)C

InChI:

InChI=1/C18H17BrN2O2/c1-12-6-8-14(9-7-12)21-11-13(10-17(21)22)18(23)20-16-5-3-2-4-15(16)19/h2-9,13H,10-11H2,1H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4752 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -4.82896	SlogP: 3.74912	Reactive groups: 0

Topological Properties
Globularity: 0.0193731	Sterimol/B1: 2.47097	Sterimol/B2: 3.59894	Sterimol/B3: 3.64322
Sterimol/B4: 5.73826	Sterimol/L: 18.1996

Surface and Volume Properties
Accessible surface: 584.692	Positive charged surface: 300.127	Negative charged surface: 284.565	Volume: 315.875
Hydrophobic surface: 520.105	Hydrophilic surface: 64.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.