MMsINC Database Search


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MMsINC code: MMs00658514

Type: Neutral
Formula: C₁₈H₁₆BrClN₂O₂

SMILES:

Brc1cc(Cl)c(NC(=O)C2CC(=O)N(C2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H16BrClN2O2/c19-14-6-7-16(15(20)9-14)21-18(24)13-8-17(23)22(11-13)10-12-4-2-1-3-5-12/h1-7,9,13H,8,10-11H2,(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3421 kcal/mol

Physical Properties
Molecular Weight: 407.695 g/mol	logS: -5.03337	SlogP: 4.3561	Reactive groups: 0

Topological Properties
Globularity: 0.0605584	Sterimol/B1: 2.29153	Sterimol/B2: 3.49628	Sterimol/B3: 5.29364
Sterimol/B4: 5.3679	Sterimol/L: 18.5641

Surface and Volume Properties
Accessible surface: 608.5	Positive charged surface: 280.243	Negative charged surface: 328.258	Volume: 332.5
Hydrophobic surface: 535.505	Hydrophilic surface: 72.995

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.